Intrinsic Dimensionality of Molecular Properties
收藏Zenodo2025-10-08 更新2026-05-26 收录
下载链接：
https://zenodo.org/doi/10.5281/zenodo.15789763
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资源简介：
This dataset contains molecular information used for generating 3D geometries and building second-order Taylor models based on DFT-optimized structures. It includes raw SMILES data, unoptimized and optimized Cartesian coordinates, and stencils prepared for constructing multidimensional polynomial derivatives.
提供机构：
Zenodo
创建时间：
2025-07-02
