Computational data for "Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction"
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下载链接：
https://eprints.soton.ac.uk/428591/
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资源简介：
Crystal structure prediction datasets and calculated energies, supporting the publication "Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction"
The file CSP_cif_files.zip contains all crystal structures generated for the molecules in the publication (3,4-cyclobutylfuran, adamantane, adenine, formamide, maleic hydrazide, naphthalene, oxalic acid, tetrolic acid, triazine, urazole), within a 20 kJ/mol lattice energy window from the global minimum, separately for each molecule.
The spreadsheet energy_data.xlsx contains the calculated lattice energies for all predicted crystal structures using the force field (FIT+DMA) and three fragment-corrected energy models.
提供机构：
University of Southampton
创建时间：
2019-03-05
