SPICE Test Set 1
收藏NIAID Data Ecosystem2026-05-02 收录
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资源简介：
This is a test set for use with the SPICE quantum chemistry dataset (https://zenodo.org/doi/10.5281/zenodo.7258939). It contains 10 conformations each for 600 molecules not found in the SPICE dataset. They range in size from 40 to 110 atoms. Properties were calculated with identical settings to the ones in the SPICE dataset.
创建时间：
2024-06-03
