遇见数据集

modelforge curated dataset: tmQM

收藏
Zenodo2025-05-12 更新2026-05-26 收录
官方服务:

资源简介:

Curated tmQM Dataset: Pd, Zn, Fe, Cu subset restricted to C, H, P, S, O, N, F, Cl, Br, version "subset_PdZnFeCu_CHPSONFClBr_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 (18515 unique molecules of the 108541 total), limited to those with metal centers of type Pd, Zn, Fe, or Cu 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 has a bug where S is excluded and Se included. Use v1 of this file. 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

提供机构:
Zenodo
创建时间:
2025-01-15
二维码
社区交流群
二维码
科研交流群
商业服务