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SUMMARY:TurboGAP School 2026
DESCRIPTION:Motivation and overview\nThe field of atomistic ML has exploded in recent years. These models allow us to tackle materials modeling problems that were completely out of reach just a few years ago. Although most of the developments in this field have gravitated around ML interatomic potentials (MLPs)\, other properties which are a function of atomic coordinates\, like core-electron binding energies\, local electronic density of states\, and so on\, have also benefited from these developments. The software ecosystem has flourished in parallel with the methodological advancements. Unlike for DFT\, where a few codes dominate\, the MLP scene is fragmented due to the relative ease of producing functional code. While this might seem to be problematic\, in practice it has helped drive many methodological advancements because the barrier to implementation of new features and experimental ideas is comparatively low and many more groups can participate. \nThe TurboGAP code (turbogap.fi) is developed at Aalto University by the Caro group\, with support from CSC and participation of other local groups for specific features. The development of the code was initially motivated by the need for speeding up calculations based on GAP MLPs\, but has since branched out; beyond-state-of-the-art methodologies in van der Waals corrections [PRB 111\, 054103 (2025)] or inverse structure prediction [JACS 146\, 14645 (2024); arXiv:2508.17132] have been developed and implemented within the TurboGAP development efforts. The code has full MPI support and a development branch\, to be merged soon\, has full MPI+GPU support. TurboGAP is\, to our knowledge\, the only MLP engine whose development is currently led by a Finnish institution. The purpose of this School is to gather the local community from Finnish higher-education and research institutions interested in MLP modeling of molecules and materials and introduce the general MLP methodology as well as the TurboGAP code specifically. The hope is that this will serve to both train local junior scientists in these new techniques and expand the TurboGAP user base\, potentially also leading to new collaborations in development and applications. In addition\, the School is keen to accept international attendees whose presence might contribute to these goals. \nParticipating in the School\nThe number of participants is limited to 20. Interested candidates can apply until 21 December 2025 at midnight (Finnish time) by following the link to the application form. The application form is very short\, we only collect contact and institutional information as well as a brief motivation statement to participate. A maximum of 20 applicants will be invited by 31 December 2025 to participate and will have until 18 January 2026 to register. The registration is free of cost thanks to the financial support of CECAM-FI. If more than 20 applications are received\, the selection of participants will be done by considering the motivation statement and trying to balance the participation from institutions across Finland and some representation from international institutions. \nProgram\nAll the lectures take place in room D311 (Ke 5) of the main building of the School of Chemical Engineering\, Aalto University\, Kemistintie 1\, 02150 Espoo. The classroom is located on floor 3\, one flight of stairs up from the buiding’s main entrance. The coffee and lunch breaks take place in an adjacent lobby. \nAll the hands-on sessions will be run within a JupyterLab virtual environment\, Noppe\, provided by CSC\, the Finnish supercomputing center. The TurboGAP School’s lecturers have set up all the hands-on tutorials and you do not have to do any preparations to run the examples: just bring your own laptop\, a web browser is enough. Instructions for using Noppe will be given to you during Session 2 of the School. \n\n\n\n\n\n\n\nMonday 23 March\n\n\nTuesday 24 March\n\n\n\n\n9:00-10:30\n\n\nSession 1: Introduction to MLIPs and GAP (Miguel Caro)\n\n\nSession 5: Radiation damage simulations (Ali Hamedani)\n\n\n\n\n10:30-11:00\n\n\nCoffee break\n\n\nCoffee break\n\n\n\n\n11:00-12:30\n\n\nSession 2: Overview of the TurboGAP code\, virtual environment for the hands-on session and basic example simulation (Miguel Caro & Tigany Zarrouk)\n\n\nSession 6: Van der Waals corrections and their integration with MLIP (Heikki Muhli)\n\n\n\n\n12:30-13:30\n\n\nLunch (catered)\n\n\nLunch (catered)\n\n\n\n\n13:30-15:00\n\n\nSession 3: Database curation and model training (Rina Ibragimova)\n\n\nSession 7: Experimental observable prediction and reverse structure optimization: Molecular augmented dynamics (Tigany Zarrouk)\n\n\n\n\n15:00-15:30\n\n\nBreak (smoothies)\n\n\nBreak (smoothies)\n\n\n\n\n15:30-17:00\n\n\nSession 4: Analysis and visualization of simulation results (Patricia Hernández-León)\n\n\nSession 8: Grand canonical Monte Carlo simulations for variable-particle-number simulation (Alexis Front)\n\n\n\n\n17:00-20:00\n\n\nSocial gathering at Masis Brewery (with pizzas\, including vegan and vegetarian options)\n\n\n\n\n\nThe lecturers will be the TurboGAP development team\, members of the Caro group\, and collaborators: \n\nProf. Miguel Caro (TurboGAP team PI)\nDr. Tigany Zarrouk (TurboGAP lead developer)\nDr. Rina Ibragimova\nDr. Heikki Muhli\nPatricia Hernández-León\nDr. Alexis Front\nDr. Ali Hamedani\n\nParticipants\nTrainees\n\n\n\nName\nInstitution\nEmail\n\n\nBiswarup Biswas\nUniversity of Turku\nbiswarup.biswas@utu.fi\n\n\nXiaoya Chang\nAalto University\nxiaoya.chang@aalto.fi\n\n\nFarshad Esmaeilian\nUniversity of Eastern Finland\nfarshad.esmaeilian@uef.fi\n\n\nLeonardo Andres Espinosa Leal\nVTT – Technical Research Center of Finland\n\n\n\nArtem Glova\nAalto University\nartem.glova@aalto.fi\n\n\nAapo Haavisto\nAalto University\naapo.2.haavisto@aalto.fi\n\n\nAdam Harmat\nAalto University\nadam.harmat@aalto.fi\n\n\nHanan Ibrahim\nUniversity of Jyväskylä\nhanan.h.ibrahim@jyu.fi\n\n\nRasmus Ikonen\nUniversity of Jyväskylä\nrasmus.l.o.ikonen@jyu.fi\n\n\nAatif Imran\nUniversity of Turku\naatif.a.imran@utu.fi\n\n\nJyri Kimari\nUniversity of Helsinki\n\n\n\nKonstantinos Konstantinou\nUniversity of Turku\nkonstantinos.konstantinou@utu.fi\n\n\nTiago Lopes\nUniversity of Helsinki\ntiago.lopes@helsinki.fi\n\n\nSanni Määttänen\nAalto University\nsanni.maattanen@aalto.fi\n\n\nMario Mäkinen\nAalto University\nmario.makinen@aalto.fi\n\n\nGianmarco Midena\nAalto University\ngianmarco.midena@aalto.fi\n\n\nAneta Niklas\nUniversity of Oxford\naneta.niklas@chem.ox.ac.uk\n\n\nFatemeh Safari\nUniversity of Turku\nfatemeh.f.safari@utu.fi\n\n\nNasrullah Sarker\nUniversity of Eastern Finland\nnasarker@uef.fi\n\n\nTimo Weckman\nUniversity of Jyväskylä\n\n\n\nLitong Wu\nUniversity of Oxford\nlitong.wu@jesus.ox.ac.uk\n\n\nYongchao Wu\nAalto University\nyongchao.wu@aalto.fi\n\n\n\nDAS group members\n\n\n\nName\nInstitution\nEmail\n\n\nReece Brooking\nAalto University\nreece.brooking@aalto.fi\n\n\nYuto Iwasaki\nFujitsu Ltd.\next-yuto.iwasaki@aalto.fi\n\n\nOndrej Krejci\nAalto University\nondrej.krejci@aalto.fi\n\n\nSampsa Mäenpää\nAalto University\nsampsa.maenpaa@aalto.fi\n\n\nVeera Mäkimartti\nAalto University\nveera.makimartti@aalto.fi\n\n\nHenrik Stenbrink\nAalto University\nnilshenriksamuli.stenbrink@aalto.fi\n\n\nMatias Vartiainen\nAalto University\nmatias.vartiainen@aalto.fi\n\n\nMilona Weck\nAalto University\nmilona.weck@aalto.fi\n\n\nYucheng Zhang\nAalto University\nyucheng.zhang@aalto.fi\n\n\n\nLecturers\n\n\n\nName\nInstitution\nEmail\n\n\nMiguel Caro\nAalto University\nmiguel.caro@aalto.fi\n\n\nAlexis Front\nAalto University\nalexis.front@aalto.fi\n\n\nAli Hamedani\nAalto University\nali.hamedani@aalto.fi\n\n\nPatricia Hernández-León\nAalto University\npatricia.hernandezleon@aalto.fi\n\n\nRina Ibragimova\nAalto University\nrina.ibragimova@aalto.fi\n\n\nHeikki Muhli\nAalto University\nheikki.muhli@aalto.fi\n\n\nTigany Zarrouk\nAalto University\ntigany.zarrouk@aalto.fi\n\n\n\nImportant dates\n\n21 December 2025 – Deadline for applications\nBy 31 December 2025 – Notification to selected participants\n18 January 2026 – Deadline for registration of accepted participants\n23-24 March 2026 – TurboGAP School 2026\n\nVenue\, transportation & accommodation\nVenue\n \nThe conference will take place in the main campus of Aalto University\, in the Helsinki metropolitan area. The venue is the Aalto University’s School of Chemical Engineering’s main building\, Kemistintie 1\, Espoo\, 02150 Finland. \nGetting there & around\nAalto University is very well connected within the Helsinki metro area. The Otaniemi campus can be reached via metro (“Aalto University” stop) and the light rail (“Maari”\, “Aalto-yliopisto” and “Otaranta” stops\, from west to east). Please visit the website of HSL\, the company operating the public transport system in the Helsinki metro area. This includes buses\, the metro\, trains\, downtown trams\, the light rail\, and some municipal ferry services (e.g.\, to the Suomenlinna fortress island). Public transport in the Helsinki metro area is safe\, clean and reliable. The easiest way to use the public transport system is to download the HSL app on your phone. \nThe Aalto University campus can be reached from Helsinki airport\, e.g.\, by combining the train with the metro (changing at Helsinki’s Central Railway Station). Non-collective public transport options like taxis are also available\, including popular apps like Uber; these are significantly pricier than collective transportations but might be more convenient depending on the situation (e.g.\, if you are in a hurry to reach the airport). \nAccommodation\nAalto University is located on the Otaniemi campus. Otaniemi is a district of the city of Espoo\, located within the Helsinki metropolitan area. There are various on-campus accommodation options in Otaniemi\, for instance the Radisson Blu Espoo hotel. Since the Otanimi campus is connected to Helsinki by metro\, and the commuting time is ~15 minutes from Helsinki city center\, it is entirely possible to stay in Helsinki and commute every day to the School. This opens the door to a wider variety of accommodation options in terms of quality and price. Two options for on-campus accommodation are: \n\nRadisson Blu Espoo (from ~100 EUR/night)\nHeymo 1 by Sokos (from ~85 EUR/night)\n\nFor accommodation options in Helsinki\, popular aggregators like Booking.com offer a “map-view” of the city and their user ratings are usually a good indicator of quality and value. If you opt for booking accommodation in Helsinki city center and commuting every day to the Aalto campus\, we recommend that you reserve a hotel within walking distance of a metro station for convenience\, e.g.\, stations “Ruoholahti”\, “Kamppi”\, “Central Railway Station”\, etc. \nFunding\nThe TurboGAP School 2026 is possible thanks to the financial support from CECAM-FI.
URL:https://ocamm.fi/event/turbogap-school-2026/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
CATEGORIES:School
ATTACH;FMTTYPE=image/png:https://ocamm.fi/wp-content/uploads/2025/11/Turbogap_logo.png
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
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SUMMARY:COST NanoSpace - AI in Astrochemistry Training School 2025
DESCRIPTION:Training School Materials \nMotivation and overview\nArtificial intelligence (AI) and machine learning (ML) have suddenly emerged as game-changing tools across diverse scientific disciplines. This includes astronomy -including observational astronomy\, laboratory astrophysics and astrobiology- and chemistry -where machine learning interatomic potentials are already solidly established tools for atomistic modeling of materials and molecules. At the intersection between chemistry and astronomy\, astrochemistry is posed to similarly benefit from the opportunities for accelerated scientific discovery enabled by AI. The COST NanoSpace AI in Astrochemistry Training School 2025 aims to furnish our community with the necessary background to get started to utilize these tools\, by bringing together world-renowned experts to Aalto University in Southern Finland. The School will provide COST NanoSpace action participants and young researchers with specialized knowledge and address the urgent need for training on AI tools in astrochemistry. \nProgram\nThe School will provide a starting point for astrochemistry researchers interested in adopting AI tools for their research. We will cover the basics as well as showcase various examples of how AI has been successfully used to tackle research problems in chemistry and astrochemistry. \n\n\n\n\n\nTuesday 5 August\nWednesday 6 August\nThursday 7 August\nFriday 8 August\n\n\nTime\nTopic\nTrainer\nTopic\nTrainer\nTopic\nTrainer\nTopic\nTrainer\n\n\n9:00\nRegistration\nGaussian Processes and Regressors\nMads-Peter V. Christiansen\nML for Radio Interferometry\nRyan Loomis\n\n\n\n\n9:30\nInterpretable ML Techniques for Astrochemistry\nJohannes Heyl\n\n\n10:00\nNanoSpace and AI in Astrochemistry TS Overview\nAníbal García-Hernández &\nEdward Goldwyn\n\n\n10:30\nCoffee break\nCoffee break\nCoffee break\nCoffee break\n\n\n11:00\nFundamentals of ML\nMiguel Caro\nML for Interatomic Potentials\nRina Ibragimova\nML Binding Energies of Astrochemical Molecules\nJohannes Heyl\nExercise Session: ML for Interatomic Potentials\nRina Ibragimova\n\n\n11:30\n\n\n12:00\n\n\n12:30\nLunch\nLunch\nLunch\nLunch\n\n\n13:00\n\n\n13:30\n\n\n14:00\nBasics of Neural Networks\nXabier Pérez Couto\nExercise Session: Bayesian Optimization with\nGaussian Processes\nMads-Peter V.\nChristiansen\nNeural Networks for Astrochemistry\nLorenzo Branca\nIntelligent Crystal and Molecular Structure Search Algorithms\nIsabelle Braems\n\n\n14:30\n\n\n15:00\nExercise Session: Neural Networks I\nXabier Pérez Couto\nExercise Session: ML in Astrochemistry I\nLorenzo Branca\n\n\n15:30\nTea break\nTea break\nExercise Session: ML in Astrochemistry II\nLorenzo Branca\nTea break\n\n\n16:00\nExercise Session: Neural Networks II\nXabier Pérez Couto\nAtomistic Modelling for Radiation\nDamage in Space\nAndrea Sand\nTea break\nExercise Session (continuation)\nMads-Peter V.\nChristiansen\n\n\n16:30\nPoster pitches\nExcursion to Suomenlinna\nConclussions & goodbye\n\n\n17:00\nML for Chemical Intuition\nBrett McGuire\n\n\n\n17:30\n\n\n18:00\n\n\n18:30\n\n\n\n\n19:00\nDinner in Suomenlinna (paid by participants; participation optional)\n\n\n\n\nImportant dates\n\n8 April 2025 – First Announcement\n8 April 2025 – Registration starts\n30 May 2025 – Registration deadline\n15 June 2025 – Announcement of the final (and backup) lists of registered participants as well as those eligible for COST financial support\n5-8 August 2025 – NanoSpace AI in Astrochemistry Training School at Aalto University’s School of Chemical Engineering’s main building\n\nTrainers and Organizing Committee\nThe School is organized by COST NanoSpace in collaboration with Aalto University: \n\nD. Aníbal García Hernández\, COST NanoSpace Action Chair (IAC\, Spain)\nBrett A. McGuire\, COST NanoSpace member (MIT\, USA)\nMiguel A. Caro\, local organizer & COST NanoSpace member (Aalto\, Finland)\nRina Ibragimova\, local organizer & COST NanoSpace member (Aalto\, Finland)\nDora Javor\, local organizer (Aalto\, Finland)\n\nFor questions pertaining to the local matters of the School\, please get in touch with Miguel Caro (miguel.caro@aalto.fi). \nTrainers and topics\nThe program will include sessions on the following topics as well as series of practical exercises: \n\nFundamentals of ML – Miguel Caro\, Aalto Univ.\, Finland\nBasics of Neural Networks – Xabier Pérez Couto\, A Coruña Univ.\, Spain\nGaussian Processes and Regressors – Mads-Peter V. Christiansen\, Aarhus\nUniv.\, Denmark\nIntelligent Molecular Structure Search Algorithms – Isabelle Braems\,\nIMN-CNRS\, France\nML for Chemical Intuition – Brett McGuire\, MIT\, USA\nML for Radio Interferometry – Ryan Loomis\, NRAO\, USA\nML Binding Energies of Astrochemically Molecules and/or Interpretable ML Techniques for Astrochemistry – Johannes Heyl\, UCL\, UK\nNeural Networks for Astrochem – Lorenzo Branca\, Heidelberg Univ.\,\nGermany\nML for Protoplanetary Disk Chemistry and/or ML for Star Formation\nChemistry – (to be confirmed)\nML for Interatomic Potentials – Rina Ibragimova\, Aalto Univ.\, Finland\nML for Radiation Damage in Space – Andrea Sand\, Aalto Univ.\, Finland\n\nTrainees\nThis is a list of the participants (in addition to the organizers and trainers) who will take part in the School. \n\n\n\nName\nInstitution\n\n\nAlexia Anguera González\nInstitute of Spaces Sciences\, University of Barcelona\n\n\nRansel Barzaga Guzman\nIUDEA\, La Laguna University\n\n\nChiara Beldì\nUniversity of Edinburgh\n\n\nLise Boitard-Crépeau\nIPAG\, UGA\n\n\nMaren Brauner\nInstituto de Astrofísica de Canarias\, IAC\n\n\nJakub Bulička\nFaculty of Mathematics and Physics\, Charles University\n\n\nTadeus Carl\nChalmers University of Technology\n\n\nLorenzo Maria Casazza\nUniversity of Naples Federico II\n\n\nAyşe Ceylin Çelebi\nUniversity of Naples Federico II\n\n\nLouey Charradi\nHigher National Engineering School of Tunis\n\n\nGaëtan Clément\nInstitut des sciences moléculaires d’Orsay\, ISMO\n\n\nLorenzo Demaria\nOpen University\n\n\nPooja Devi\nCharles University\, FZU\n\n\nJosé Jairo Díaz Luis\nObservatorio Astronómico Nacional\, OAN-IGN\n\n\nElavenil Ganesan\nInstitute of physical chemistry polish academy of sciences\n\n\nGabriella Di Genova\nUniversity of Perugia\n\n\nRossella Di Giovanni\nScuola Superiore Meridionale\, Scuola Normale Superiore\n\n\nAmélie Godard Palluet\nCentro de Astrobiología\, CAB\n\n\nRoya Hamedani Golshan\nUniversity of Cologne\n\n\nYoussef Guermassi\nFaculty of sciences of Bizerte\n\n\nAlžběta Horynová\nInstitute of Physics of the Czech Academy of Sciences\n\n\nLukas Hrubcik\nUniversity of Chemistry and Technology Prague\n\n\nTeresa Huertas Roldán\nInstituto de Astrofísica de Canarias\, IAC\n\n\nMunavvar Husain\nUniversity of Warsaw\n\n\nGabriel Jaimes Illanes\nCentro de Astrobiología\, CAB\n\n\nStanka Jerosimic\nUniversity of Belgrade\, Faculty of Physical Chemistry\n\n\nDeniz Kacan\nPurdue University\n\n\nAlexandros Kyriazis\nUniversitat Autònoma de Barcelona\n\n\nRosell Martín\nUniversity of Extremadura\n\n\nSergio Mato Domínguez\nUniversity of Valladolid\n\n\nAndrés Megías\nCentro de Astrobiología\, CAB\n\n\nEnrico Di Micco\nUniversity of Naples Federico II\n\n\nMilan Milovanovic\nFaculty of Physical Chemistry\, University of Belgrade\n\n\nAlene Seyoum Mitiku\nEthiopian Space Science and Geospatial Institute\, SSGI\n\n\nVeronika Mitrokhina\nTartu Observatory\, University of Tartu\n\n\nDanial Mohammadi\nKU Leuven\, Stockholm University\n\n\nTanish Nandre\nUniversity of Bonn\n\n\nDevismita Panda\nLaboratoire d’Astrophysique de Bordeaux\, University of Bordeaux\n\n\nTheodore Pellegrin\nMax Planck Institute for Extraterrestrial Physics\n\n\nSergey Pyrlin\nCICECO – Aveiro Institute for Materials\, University of Aveiro\n\n\nW. M. C. Sameera\nChalmers University of Technology\n\n\nBethmini Senevirathne\nUniversity of Gothenburg\n\n\nMilan Sil\nInstitut de Planétologie et d’Astrophysique de Grenoble\n\n\nJelena Lubura Stošić\nFaculty of Technology\, University of Novi Sad\n\n\nMaxime Tanious\nIPAG\, IRAM\n\n\nDimitar Trifonov\nInstitute of Electronics\, Bulgarian Academy of Sciences\n\n\nMeenu Upadhyay\nUniversity of Basel\n\n\nLuis Velilla-Prieto\nCSIC – Institute of Fundamental Physics\n\n\nVojtech Vozda\nInstitute of Physics\, Czech Academy of Sciences\n\n\nOerd Xhemollari\nUniversity of Cologne\n\n\nJaime Yepes de Paz\nComplutense University of Madrid\n\n\n\nVenue\, transportation & accommodation\nVenue\n \nThe conference will take place in the main campus of Aalto University\, in the Helsinki metropolitan area. The venue is the Aalto University’s School of Chemical Engineering’s main building\, Kemistintie 1\, Espoo\, 02150 Finland. \nGetting there & around\nAalto University is very well connected within the Helsinki metro area. The Otaniemi campus can be reached via metro (“Aalto University” stop) and the light rail (“Maari”\, “Aalto-yliopisto” and “Otaranta” stops\, from west to east). Please visit the website of HSL\, the company operating the public transport system in the Helsinki metro area. This includes buses\, the metro\, trains\, downtown trams\, the light rail\, and some municipal ferry services (e.g.\, to the Suomenlinna fortress island). Public transport in the Helsinki metro area is safe\, clean and reliable. The easiest way to use the public transport system is to download the HSL app on your phone. \nThe Aalto University campus can be reached from Helsinki airport\, e.g.\, by combining the train with the metro (changing at Helsinki’s Central Railway Station). Non-collective public transport options like taxis are also available\, including popular apps like Uber; these are significantly pricier than collective transportations but might be more convenient depending on the situation (e.g.\, if you are in a hurry to reach the airport). \nAccommodation\nAalto University is located on the Otaniemi campus. Otaniemi is a district of the city of Espoo\, located within the Helsinki metropolitan area. There are various on-campus accommodation options in Otaniemi\, for instance the Radisson Blu Espoo hotel. Since the Otanimi campus is connected to Helsinki by metro\, and the commuting time is ~15 minutes from Helsinki city center\, it is entirely possible to stay in Helsinki and commute every day to the School. This opens the door to a wider variety of accommodation options in terms of quality and price. Two options for on-campus accommodation are: \n\nRadisson Blu Espoo (from ~100 EUR/night)\nHeymo 1 by Sokos (from ~85 EUR/night)\n\nFor accommodation options in Helsinki\, popular aggregators like Booking.com offer a “map-view” of the city and their user ratings are usually a good indicator of quality and value. If you opt for booking accommodation in Helsinki city center and commuting every day to the Aalto campus\, we recommend that you reserve a hotel within walking distance of a metro station for convenience\, e.g.\, stations “Ruoholahti”\, “Kamppi”\, “Central Railway Station”\, etc. \nRegistration\nThe School will be in person with attendance limited to 50-55 trainees and with priority given to PhD students and young researchers\, who are strongly encouraged to participate. There is no registration fee and the NanoSpace COST Action will provide financial support (i.e.\, reimbursement after the event\, covering full or partial travel\, accomodation\, and subsistence costs)* for a significant number of participants (at least ~20-25)\, with high priority to those with a primary affiliation in an institution located in an Inclusiveness Target Country (ITC)/Near Neighbour Country (NNC) participating in the Action**. \nThe information requested in the registration form below will be used to select the final list of registered participants as well as those eligible for financial support\, which will be notified in advance of the Training School (i.e.\, by mid-June 2025). The attendees are expected to arrange their own travel and accommodation ( see Venue and Accomodation above for more information ). \nTo apply to take part in the School\, please go to the registration website (deadline 30 May 2025): https://link.webropolsurveys.com/EP/88F312F3CB3ED0FF \n*The applicants eligible for financial support (i.e.\, reimbursement after the event) are requested to consult the COST Annotated Rules for information about COST rules and procedures for Training Schools. The financial support does not necessarily cover all expenses related to participating in the Training School and they are contributions to the overall travel\, accommodation and meal expenses of the trainee. \n**Please consult the specific ITC and NNC countries and any COST special measures taken regarding the participation of researchers/innovators from some countries in the Annex I of Level A Country and Organisations. \nAbout & contact\nThe AI in Astrochemistry Training School 2025 is part of the official activities of the COST Action NanoSpace\, chaired by D. Aníbal García Hernández (IAC\, Spain) and supported by COST (European Cooperation in Science and Technology). The main aim and objective of the COST Action NanoSpace (“Carbon molecular nanostructures in space”; CA21126) is to advance the fundamental understanding of the physics and chemistry of cosmic carbon nanomaterials (nanocarbons; nC) and their relevance in non-terrestrial environments by promoting the interdisciplinary combination of state-of-the-art astronomical\, laboratory\, and theoretical studies\, among others. The main Action scientific challenges are attacked via an interdisciplinary approach\, combining the expertise from a wide range of disciplines like observational astronomy\, laboratory astrophysics\, astrobiology\, theoretical chemistry\, synthetic chemistry\, molecular reaction dynamics\, material science\, spectroscopy\, graph theory\, and data science (AI\, big data). Researchers and innovators from all these fields are thus welcome to participate in the Action as Working Group members\, applying here. Read more about NanoSpace. \nAs part of the core mission of COST NanoSpace\, many events and activitites are organized every year in the framework of the Action\, including Training Schools that provide high-level education on research topics and methods relevant to the objectives of the project. Events are organized by COST NanoSpace in collaboration with a local organizer. The AI in Astrochemistry Training School 2025 is hosted by the Aalto University Department of Chemistry and Materials Science. For more information about COST NanoSpace and the School\, please contact the Action Chair (agarcia@iac.es); for practical matters about the school and Aalto University\, please contact Miguel Caro (miguel.caro@aalto.fi). \nSponsors\nThe AI in Astrochemistry Training School 2025 is made possible thanks to the support by COST (European Cooperation in Science & Technology). COST is a funding agency for research and innovation networks. COST Actions help connect research initiatives across Europe and enable scientists to grow their ideas by sharing them with their peers. This boosts their research\, career and innovation. \nLocal support by the Department of Chemistry and Materials Science of Aalto University is also gratefully acknowledged. \n \n \n \n \nToday 08-08-2025 you use ruffle!
URL:https://ocamm.fi/event/cost-nanospace-ai-in-astrochemistry-training-school-2025/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
CATEGORIES:School
ATTACH;FMTTYPE=image/png:https://ocamm.fi/wp-content/uploads/2025/03/astrochemistry_ai_logo.png
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20240312
DTEND;VALUE=DATE:20240315
DTSTAMP:20260529T194431
CREATED:20230816T150048Z
LAST-MODIFIED:20240802T151728Z
UID:72-1710201600-1710460799@ocamm.fi
SUMMARY:LOBSTER School 2024
DESCRIPTION:LOBSTER School on Chemical Bonding Analysis\n \nMotivation and overview\nThe need to understand why a particular material is stable or not is of paramount importance for computational materials science. Today\, atomic-scale materials modelling is clearly dominated by high-performance density-functional theory (DFT) using plane waves and pseudopotentials\, but understanding the often incredibly complex results frequently benefits from a thorough chemical-bonding analysis using local orbitals. This 3-day school will teach ~25 participants how to carry out chemical-bonding analysis in general. In particular\, the computer program LOBSTER will be introduced\, which has been designed to suit the needs of high-performance materials simulations by being able to process output from VASP\, ABINIT and Quantum ESPRESSO. The school will be the fifth in a series of previous successful ones in Germany\, China\, Japan\, and an online school during the COVID-19 pandemic. It is targeted at researchers from various fields of computational science such as chemistry\, physics\, and materials science. \nMethods for chemical-bonding analysis\nAs the search for new materials based on increasingly CPU-affordable electronic structure calculations gathers pace\, and the amount of data generated by high-throughput calculations continues to accumulate\, it becomes important to develop effective quantitative techniques to make sense of this wealth of information. While electronic structure calculations\, predominantly based on DFT\, have proven increasingly reliable and useful in understanding and predicting the properties of solids\, the intricate contribution of local bonding networks in these materials escapes the most commonly used DFT analysis tools. A standard tool to probe the local character of the material’s band structure is the projected density of states (PDOS). Unfortunately\, the PDOS only provides information about where electrons reside in the material\, and not about how much local interactions contribute to the cohesive energy of the material. The crystal orbital Hamilton population (COHP) analysis\, developed by Dronskowski and Blöchl in 1993\, allows one to quantify the energy contribution of individual atomic bonds to the total energy of the system (the bond strength). This tool has established itself as a widely used method for understanding existing and new materials\, because it provides a detailed quantitative way to establish links between the (macroscopic) properties of a material and its microscopic structure. \nLecturers\n\nProf. Richard Dronskowski\, RWTH Aachen University (Germany)\nProf. Volker Deringer\, University of Oxford (UK)\nDr. Janine George\, Federal Institute for Materials Research and Testing\, Berlin (Germany) and FS University Jena (Germany)\nDr. David Schnieders\, RWTH Aachen University (Germany)\nPeter Müller\, RWTH Aachen University (Germany)\n\nVenue\nThe LOBSTER School 2024 will take place in the main campus of Aalto University\, in the Helsinki metropolitan area. The School’s venue is Aalto Design Factory‘s Studio\, Puumiehenkuja 5A\, Espoo\, 02150 Finland. \nAalto University is very well connected within the Helsinki metro area. The Otaniemi campus can be reached via metro (“Aalto University” stop) and the light rail (“Maari”\, “Aalto-yliopisto” and “Otaranta” stops\, from west to east). Please visit the website of HSL\, the company operating the public transport system in the Helsinki metro area. This includes buses\, the metro\, trains\, downtown trams\, the light rail\, and some municipal ferry services (e.g.\, to the Suomenlinna fortress island). Public transport in the Helsinki metro area is safe\, clean and reliable. The easiest way to use the public transport system is to download the HSL app on your phone. \nThe Aalto University campus can be reached from Helsinki airport\, e.g.\, by combining the train with the metro (changing at Helsinki’s Central Railway Station). Non-collective public transport options like taxis are also available\, including popular apps like Uber; these are significantly pricier than collective transportations but might be more convenient depending on the situation (e.g.\, if you are in a hurry to reach the airport). \nSchedule\nThis is the preliminary schedule. More detailed information will be provided later. \n\n\n\n\nTuesday 12 March\nWednesday 13 March\nThursday 14 March\n\n\n9:00 – 9:30\nRegistration and welcome addresses (9:20 Miguel Caro & 9:25 Richard Dronskowski)\n\n\n\n\n9:30 – 10:30\nChemical Bonding 101 (Richard Dronskowski)\nCharges\, Madelung\, Bond Indices\, Polarizations (Peter Mueller)\nDefects\, nanomaterials\, amorphous matter (Volker Deringer)\n\n\n10:30 – 11:00\nCoffee break\nCoffee break\nCoffee break\n\n\n11:00 – 12:30\nPractical session: LOBSTER installation\, first steps\nPractical session: advanced features and visualization\nPractical session: application of the previous session\n\n\n12:30 – 14:00\nLunch break (participants pay for their own lunch – Maukas space reservation at 12:45)\nLunch break (participants pay for their own lunch – Maukas space reservation at 12:45)\nLunch break (participants pay for their own lunch – Arvo space reservation at 12:45)\n\n\n14:00 – 15:00\nLOBSTER nuts-and-bolts\, plane waves & orbitals\, projection to atomic orbitals (Daniel Schnieders)\nLOBSTER advanced\, projection to molecular orbitals\, other basis sets\, magnetism\nLOBSTER automation (Janine George)\n\n\n15:00 – 15:30\nCoffee break\nCoffee break\nCoffee break\n\n\n15:30 – 17:00\nPractical session: basic features\nPractical session: more advanced features\nPractical session: application of the previous session\n\n\n17:30 – 19:00\nPoster session (takes place at the School of Chemical Engineering building’s upstairs lobby\, Kemistintie 1)\n\n\n\n\n18:30 – 20:30\n\nDinner @ Fat Lizard Restaurant Otaniemi\n\n\n\n\nParticipants\n\n\n\nName\nInstitution\nContact\n\n\nMiguel Caro\nAalto University\nmiguel.caro@aalto.fi\n\n\nPeter Müller\nRWTH Aachen University\npeter.mueller@ac.rwth-aachen.de\n\n\nHanwen Zhang\nUniversity of Oxford\n\n\n\nJavier Sanz Rodrigo\nDTU\nsanz@dtu.dk\n\n\nRajeev Dutt\nUniversity of Warwick\nrajeev.dutt@warwick.ac.uk\n\n\nLinh Tong\nAalto University\nlinh.tong@aalto.fi\n\n\nVolker Deringer\nUniversity of Oxford\nvolker.deringer@chem.ox.ac.uk\n\n\nWanja Schulze\nUniversity of Jena\nwanja.schulze@uni-jena.de\n\n\nNityasagar Jena\nLinköping University\nnityasagar.jena@liu.se\n\n\nRansel Barzaga\nInstituto de Astrofísica de Canarias\n\n\n\nScott Simpson\nSt. Bonaventure University\nssimpson@sbu.edu\n\n\nAlyssa Santos\nSt. Bonaventure University\n\n\n\nAnson Thomas\nIndian Institute of Technology Roorkee\nanson_t@cy.iitr.ac.in\n\n\nM.D. Hashan C. Peiris\nBinghamton University – State University of New York\nmpeiris1@binghamton.edu\n\n\nRichard Dronskowski\nRWTH Aachen University\n\n\n\nDivya Srivastava\nTurku University\ndivya.srivastava@utu.fi\n\n\nPablo Castro Latorre\nUniversity of Barcelona\np.castrola@ub.edu\n\n\nElisa Damiani\nUniversity of Bologna\nelisa.damiani4@unibo.it\n\n\nMadhavi Dalsaniya\nWarsaw University of Technology\nmadhavi.dalsaniya.dokt@pw.edu.pl\n\n\nYiXu Wang\nRWTH Aachen University\nyixu.wang@ac.rwth-aachen.de\n\n\nEdith Simmen\nETH Zurich\nedith.simmen@mat.ethz.ch\n\n\nRafael Nunez\nAalto University\nrafael.nunez@aalto.fi\n\n\nAleksandra Oranskaia\nKAUST\naleksandra.oranskaia@kaust.edu.sa\n\n\nDavid Schnieders\nRWTH Aachen University\ndavid.schnieders@ac.rwth-aachen.de\n\n\nNeeraj Mishra\nBen-Gurion University of the Negev\nneeraj@post.bgu.ac.il\n\n\nMadhavi Dalsaniya\nWarsaw University of Technology\nmadhavi.dalsaniya.dokt@pw.edu.pl\n\n\nRina Ibragimova\nAalto University\nrina.ibragimova@aalto.fi\n\n\nMunavvar Husain\nUniversity of Warsaw\n\n\n\nJanine George\nBAM Berlin\n\n\n\n\nOnline resources\n\nLOBSTER website (for code download\, etc.): http://cohp.de/\nGithub repository: https://github.com/davSchnieders/LOBSTERSchool\nwxDragon fro visualization: Linux version; Windows version\nStep-by-step procedure:\n\nDownload and unpack the LOBSTER code\nAdd the LOBSTER binary to your PATH: export PATH=/lobster_code_root_directory:$PATH\nClone the github repo: git clone https://github.com/davSchnieders/LOBSTERSchool.git\nDownload and unpack wxDragon\nMake the wxDragon binary executable (from within the wxDragon directory): chmod +x wxDragon\nAdd the wxDragon binary to your PATH: export PATH=/wxDragon_code_root_directory:$PATH\n\n\nTo install LobsterPy\, you can just do: pip install lobsterpy (under Ubuntu\, you may also need to upgrade your requests package\, e.g.: pip install requests==2.25.0)\n\nRegistration\nThe registration is now closed. \nLocal organizers\n\nDr. Miguel Caro\, Aalto University (Finland)\nDr. Rina Ibragimova\, Aalto University (Finland)\nDora Javor\, Aalto University (Finland)\n\nSponsors\nIn addition to organization support by OCAMM\, the LOBSTER School 2024 is financially supported by the Psi-K network\, the Aalto University Deparment of Chemistry and Materials Science\, and the Finnish CECAM node.
URL:https://ocamm.fi/event/lobster-school-2024/
LOCATION:Aalto Design Factory\, Puumiehenkuja 5A\, Espoo\, 02150\, Finland
CATEGORIES:School
ATTACH;FMTTYPE=image/png:https://ocamm.fi/wp-content/uploads/2023/08/lobster_logo.png
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
END:VCALENDAR