Datasets from "Electrostatic Embedding of Machine Learning potentials" article
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下载链接：
https://zenodo.org/record/7048724
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资源简介：
Data required to reproduce results in "Electrostatic embedding of machine learning potentials" article. See https://github.com/emedio/embedding for details.
QM7_B3LYP_cc-pVTZ.tgz - outputs of single point B3LYP/cc-pVTZ calculations of structures in QM7 dataset with ORCA 5. Include molecular dipolar polarizabilities.
QM7_B3LYP_cc-pVTZ_horton.tgz - MBIS partitioning of the B3LYP/cc-pVTZ densities with Horton 2.1.0.
mpro_xyz.tgz - coordinates of the ligand and surrounding point charges from 100 snapshots of SARS-CoV-2 Mpro complex with PF-00835231.
mpro_*.tgz - DFT and semiempirical single point calculations with ORCA 5 for the coordinates from mpro_xyz.tgz, in vacuo and in presence of point charges.
创建时间：
2022-09-05
