COLL train
收藏materials.colabfit.org2025-03-22 收录
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https://materials.colabfit.org/id/DS_cifhpgzw3ckj_0
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Training set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,000 random snapshots taken from these trajectories were recomputed with density functional theory (DFT). These calculations were performed with the revPBE functional and def2-TZVP basis, including D3 dispersion corrections
训练集源自COLL系列。该系列包含不同小有机分子碰撞的配置。通过对这些轨迹中选取的140,000个随机快照的能量和力进行重新计算，采用了密度泛函理论（DFT）。这些计算采用revPBE泛函和def2-TZVP基组，并包含了D3分散校正。
提供机构：
ColabFit
