Spice in xyz format
收藏NIAID Data Ecosystem2026-05-02 收录
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https://zenodo.org/record/12594305
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资源简介：
Spice dataset (version 2.0.1) converted to xyz. Charged molecules are filtered out.Formation energies and forces are avaliable in eV and eV/angstrom, respectively.As suggested in numerous places, any conformation with at least one force component greater than 1 Hartree/Bohr is filtered out.
创建时间：
2024-06-29
