Computational data for: Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

Crystal structure prediction dataset for molecules included in the publication Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction (2020). Crystal structure files (in CIF format) for the three molecules: oxalic acid, urazole and maleic hydrazide. All predicted crystal structures for each molecule within 25 kJ/mol of the lowest energy structure (as calculated with the FIT+DMA force field) are included. The file name for each structure represents its structure key and is generated during the crystal structure prediction procedure. A file per molecule containing calculated energies for each crystal structure (identified by its structure key) at the force field level (FIT+DMA), PBE with D3 dispersion correction and PBE0 with D3 dispersion correction and geometric counterpoise correction.

该数据集包含2020年发表的《多保真度统计机器学习用于分子晶体结构预测》一文中涉及分子的晶体结构预测数据。包含三种分子的晶体结构文件（CIF格式）：草酸、尿唑和马来酰肼。每个分子的所有预测晶体结构（能量处于最低能量结构的25 kJ/mol范围内，由FIT+DMA力场计算）均被纳入。每个结构的文件名代表其结构键，该键在晶体结构预测过程中生成。每个分子对应一个文件，包含各晶体结构（通过结构键标识）在以下水平的计算能量：力场水平（FIT+DMA）、带D3色散校正的PBE、带D3色散校正和几何基组叠加误差校正的PBE0。