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Heyrovsky Institute Community"}, "access": {"visibility": "public", "members_visibility": "public", "member_policy": "closed", "record_submission_policy": "open", "review_policy": "closed"}, "custom_fields": {"workflow": "community", "allowed_workflows": ["community"]}, "deletion_status": {"is_deleted": false, "status": "P"}, "children": {"allow": false}}]}, "pids": {"doi": {"identifier": "10.48700/9bnhk-aez05", "provider": "datacite", "client": "datacite"}}, "workflow": "community"}, "versions": {"is_latest": true, "index": 1}, "is_published": true, "is_draft": false, "pids": {"doi": {"identifier": "10.48700/datst.sdmsm-0ab72", "provider": "datacite", "client": "datacite"}, "oai": {"identifier": "oai:datarepo.eosc.cz:datst.sdmsm-0ab72", "provider": "oai"}}, "metadata": {"publication_date": "2026-02-19", "title": "Data for Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics", "publisher": "\u00dastav fyzik\u00e1ln\u00ed chemie J. Heyrovsk\u00e9ho AV \u010cR", "additional_descriptions": [{"description": "Nonadiabatic molecular dynamics is a key technique for investigating a \nbroad range of photochemical and photophysical processes. Among the \nestablished approaches, surface hopping schemes are widely used and can \nbe easily integrated with various quantum chemistry programs or machine \nlearning models. A flexible framework in MLatom includes\n a newly implemented Tully's fewest-switches surface hopping algorithm \nand its time-dependent Baeck-An variant. The capabilities of this \nframework are demonstrated through three representative examples \ncorresponding to typical stages of a surface hopping study;\u00a0which collectively constitute a curated dataset shared here. This framework enables accelerated development of machine \nlearning models and provides deeper insight into nonadiabatic dynamics. \nIt is available as a part of the open-source MLatom package.", "type": {"id": "abstract", "title": {"cs": "Abstrakt", "en": "Abstract"}}, "lang": {"id": "eng", "title": {"cs": "angli\u010dtina", "en": "English"}}}, {"description": "<span>The methodology is based on standard computational chemistry recipes and implementation using Python 3.</span>", "type": {"id": "methods", "title": {"cs": "Metodologie", "en": "Methods"}}, "lang": {"id": "eng", "title": {"cs": "angli\u010dtina", "en": "English"}}}, {"description": "This data set contains\u00a0scripts to run NAMD simulations, resulting\u00a0trajectories in H5MD format and scripts analyzing them.", "type": {"id": "technical-info", "title": {"cs": "Technick\u00e1 informace", "en": "Technical Info"}}, "lang": {"id": "eng", "title": {"cs": "angli\u010dtina", "en": "English"}}}], "creators": [{"person_or_org": {"type": "personal", "name": "Martinka, Jakub", "given_name": "Jakub", "family_name": "Martinka", "identifiers": [{"identifier": "0009-0005-2393-6391", "scheme": "orcid"}]}, "affiliations": [{"id": "02sat5y74", "name": "Czech Academy of Sciences, Heyrovsky Institute", "identifiers": [{"identifier": "02sat5y74", "scheme": "ror"}, {"identifier": "grid.425073.7", "scheme": "grid"}, {"identifier": "0000 0004 0633 9822", "scheme": "isni"}]}, {"id": "024d6js02", "name": "Charles University", "identifiers": [{"identifier": "024d6js02", "scheme": "ror"}, {"identifier": "grid.4491.8", "scheme": "grid"}, {"identifier": "0000 0004 1937 116X", "scheme": "isni"}]}]}, {"person_or_org": {"type": "personal", "name": "Martyka, Mikolaj", "given_name": "Mikolaj", "family_name": "Martyka", "identifiers": [{"identifier": "0000-0002-6761-1565", "scheme": "orcid"}]}, "affiliations": [{"id": "039bjqg32", "name": "University of Warsaw", "identifiers": [{"identifier": "039bjqg32", "scheme": "ror"}, {"identifier": "grid.12847.38", "scheme": "grid"}, {"identifier": "0000 0004 1937 1290", "scheme": "isni"}]}]}, {"person_or_org": {"type": "personal", "name": "Medhi, Biman", "given_name": "Biman", "family_name": "Medhi", "identifiers": [{"identifier": "0000-0001-6747-1358", "scheme": "orcid"}]}, "affiliations": [{"id": "0022nd079", "name": "Indian Institute of Technology Guwahati", "identifiers": [{"identifier": "0022nd079", "scheme": "ror"}, {"identifier": "grid.417972.e", "scheme": "grid"}, {"identifier": "0000 0001 1887 8311", "scheme": "isni"}]}]}, {"person_or_org": {"type": "personal", "name": "Pittner, Ji\u0159\u00ed", "given_name": "Ji\u0159\u00ed", "family_name": "Pittner", "identifiers": [{"identifier": "0000-0003-0397-8410", "scheme": "orcid"}]}, "affiliations": [{"id": "02sat5y74", "name": "Czech Academy of Sciences, Heyrovsky Institute", "identifiers": [{"identifier": "02sat5y74", "scheme": "ror"}, {"identifier": "grid.425073.7", "scheme": "grid"}, {"identifier": "0000 0004 0633 9822", "scheme": "isni"}]}]}, {"person_or_org": {"type": "personal", "name": "Dral, Pavlo", "given_name": "Pavlo", "family_name": "Dral", "identifiers": [{"identifier": "0000-0002-2975-9876", "scheme": "orcid"}]}, "affiliations": [{"id": "00mcjh785", "name": "Xiamen University", "identifiers": [{"identifier": "00mcjh785", "scheme": "ror"}, {"identifier": "grid.12955.3a", "scheme": "grid"}, {"identifier": "0000 0001 2264 7233", "scheme": "isni"}]}, {"id": "0102mm775", "name": "Nicolaus Copernicus University", "identifiers": [{"identifier": "0102mm775", "scheme": "ror"}, {"identifier": "grid.5374.5", "scheme": "grid"}, {"identifier": "0000 0001 0943 6490", "scheme": "isni"}]}]}], "dates": [{"date": "2026-02-19", "type": {"id": "available", "title": {"cs": "Datum zve\u0159ejn\u011bn\u00ed", "en": "Date Available"}}, "description": "The date the resource is made publicly available. 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