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Supporting data for the journal article "Towards Foundation Models Trained from Crystal Structure Prediction of the Organic Molecular Solid State"

Supporting data for the journal article "Towards Foundation Models Trained from Crystal Structure Prediction of the Organic Molecular Solid State"
Supporting data for the journal article "Towards Foundation Models Trained from Crystal Structure Prediction of the Organic Molecular Solid State"
Computer-generated crystal structures and associated data for the journal article "Towards Foundation Models Trained from Crystal Structure Prediction of the Organic Molecular Solid State". It contains CSP generated date of roughly 40 million crystal structures of 1613 molecules, and a dataset of >2.2 million DFT data points containing energies, atomic forces, and lattice stress tensors.
crystal structure prediction, Dataset, density functional theory, foundation model, organic molecular crystals
University of Southampton
Hafizi, Roohollah
bdf707e3-cfc0-4c9b-8daa-d1acc5123632
Gittins, Hannah
41cf661b-3625-4692-a208-50f9da42a5b8
Taylor, Chris
95bebf3a-a98a-453c-acb6-aebc451bd5a8
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636
Hafizi, Roohollah
bdf707e3-cfc0-4c9b-8daa-d1acc5123632
Gittins, Hannah
41cf661b-3625-4692-a208-50f9da42a5b8
Taylor, Chris
95bebf3a-a98a-453c-acb6-aebc451bd5a8
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636

Hafizi, Roohollah, Gittins, Hannah and Taylor, Chris (2026) Supporting data for the journal article "Towards Foundation Models Trained from Crystal Structure Prediction of the Organic Molecular Solid State". University of Southampton doi:10.5258/SOTON/D3899 [Dataset]

Record type: Dataset

Abstract

Computer-generated crystal structures and associated data for the journal article "Towards Foundation Models Trained from Crystal Structure Prediction of the Organic Molecular Solid State". It contains CSP generated date of roughly 40 million crystal structures of 1613 molecules, and a dataset of >2.2 million DFT data points containing energies, atomic forces, and lattice stress tensors.

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More information

Published date: 2026
Related URLs:
Keywords: crystal structure prediction, Dataset, density functional theory, foundation model, organic molecular crystals
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Identifiers

Local EPrints ID: 510465
URI: http://eprints.soton.ac.uk/id/eprint/510465
DOI: doi:10.5258/SOTON/D3899
PURE UUID: 6c431f73-ac67-4ae3-96c2-c4d4553e84a6
ORCID for Roohollah Hafizi: ORCID iD orcid.org/0000-0001-6513-4446
ORCID for Hannah Gittins: ORCID iD orcid.org/0009-0003-1032-2871
ORCID for Chris Taylor: ORCID iD orcid.org/0000-0001-9465-5742
ORCID for Graeme Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 13 Apr 2026 09:31
Last modified: 14 Apr 2026 02:13

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Contributors

Creator: Roohollah Hafizi ORCID iD
Creator: Hannah Gittins ORCID iD
Creator: Chris Taylor ORCID iD
Owner: Graeme Day ORCID iD

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