modelforge curated dataset: tmQM

Curated tmQM Dataset: Pd, Zn, Fe, Cu subset, version "subset_PdZnFeCu_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 (27685 unique molecules of the 108541 total), limited to those with metal centers of type Pd, Zn, Fe, or Cu. 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精选tmQM数据集（tmQM Dataset）： 钯（Pd）、锌（Zn）、铁（Fe）、铜（Cu）子集，版本为"subset_PdZnFeCu_v0"： 该文件为tmQM数据集（tmQM Dataset，发布于2024年8月13日）提供了经整理的HDF5格式存储文件，适配用于实现和训练神经网络势（Neural Network Potentials, NNPs）的框架modelforge。本数据文件选取了原始数据集的一个子集：原始数据集总计包含108541个分子，此子集涵盖27685个独特分子，且仅保留金属中心为钯（Pd）、锌（Zn）、铁（Fe）或铜（Cu）的样本。请注意，每个独特分子仅提供单一种构型。 若适用，数据文件中会标注各属性的单位，其编码格式兼容openff-units工具包。如需了解该数据文件的更多结构细节，请参阅以下链接： https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module