Supporting data for the journal article "Towards Foundation Models Trained from Crystal Structure Prediction of the Organic Molecular Solid State"
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下载链接：
http://eprints.soton.ac.uk/id/eprint/510465
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资源简介：
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.
提供机构：
University of Southampton
创建时间：
2026-04-16
