Datasets for benchmarking and ML modelling
收藏NIAID Data Ecosystem2026-05-01 收录
下载链接：
https://zenodo.org/record/10547299
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资源简介：
hydrogen-harm data set of crystalline hydrogen configurations: energies at VMC and LRDMS level; purpose: benchmark for MLP; developed in the group of Michele Casula (CNRS)
prot-hex data set for protonated water hexamer: trajectories from classical molecular dynamics with nuclear forces at VMC level of theory; purpose: ML modelling; developed in the group of Michele Casula (CNRS)
intexcit data sets for a set of organic molecular complexes in lowest excited states: dispersion interaction energies, interaction energies, components of SAPT interaction energies at the CAS wavefunction level; purpose: benchmarking ab initio methods and density functional dispersion correction modelling; developed by Kasia Pernal (TUL) and Michal Hapka (University of Warsaw)
创建时间：
2024-01-21
