Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field

OpenFF Industry Public Dataset optimized at the (1) B3LYP-D3BJ / DZVP; (2) OpenFF-2.0.0; (3) Gaff-2.11-AM1BCC; (3) OPLS4 + default parameters; (4) OPLS4 + custom parameters. For (1) the corresponding tar.gz archive contains (a) sdf files of the final, optimized geometries and (b) json files with molecular properties of the final step of the optimization. For (2-4) the corresponding tar.gz archive contains sdf files of the final, optimized geometries. Note: The optimization carried out with both OPLS4 including default and custom parameters (4) was performed using the ffld_server to include virtual sites.开放力场（Open Force Field, OpenFF）工业公开数据集基于以下优化方案构建：(1) B3LYP-D3BJ/DZVP水平；(2) OpenFF-2.0.0力场；(3) Gaff-2.11-AM1BCC力场；(3) OPLS4 + 默认参数；(4) OPLS4 + 自定义参数。针对优化方案(1)，对应的tar.gz压缩包包含(a) 经优化后的最终分子构型的SDF文件，以及(b) 存储优化最终步骤分子性质的JSON文件。针对优化方案(2)至(4)，对应的tar.gz压缩包仅包含经优化后的最终分子构型的SDF文件。注：针对同时包含默认参数与自定义参数的OPLS4优化方案（即编号(4)的方案），本次优化通过ffld_server工具实现，以引入虚拟位点。