modelforge curated dataset: tmQM
收藏资源简介:
Curated tmQM Dataset: Pd, Zn, Fe, Cu, Ni, Pt, Ir, Rh, Cr, Ag subset, version "subset_PdZnFeCuNiPtIrRhCrAg_v0": This provides a curated hdf5 file for the tmQM dataset (release 13Aug2024) designed to be compatible with modelforge, an infrastructure to implement and train NNPs. This datafile includes a subset of the original dataset (60637 unique molecules of the 108541 total), limited to those with metal centers of type Pd, Zn, Fe, Cu, Ni, Pt, Ir, Rh, Cr, or Ag. Note, only a single configuration per unique molecule is provided. When applicable, the units of properties are provided in the datafile, encoded as strings compatible with the openff-units package. For more information about the structure of the data file, please see the following: https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module



