modelforge curated dataset: tmQM
收藏NIAID Data Ecosystem2026-05-02 收录
下载链接:
https://zenodo.org/record/14188395
下载链接
链接失效反馈官方服务:
资源简介:
Curated tmQM Dataset:
Pd, Zn, Fe, Cu, Ni, Pt, Ir, Rh, Cr, Ag subset restricted to C, H, P, S, O, N, F, Cl, Br, version "subset_PdZnFeCuNiPtIrRhCrAg_CHPSONFClBr_v1":
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 (51258 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 and whose non-metal centers only sample from the following elements (C, H, P, S, O, N, F, Cl, Br). Note, only a single configuration per unique molecule is provided.
Note: this fixes the bug in v0 where S was excluded and Se included.
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
创建时间:
2025-02-03



