modelforge curated dataset: tmQM

Curated tmQM Dataset: 1000 conformer test set, version "nc_1000_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 full dataset, providing 1000 unique molecules (of the 108541 in the full dataset). Note, only a single configuration per unique molecule is provided. This small subset is primarily intended for testing purpose. 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 This curated dataset was generated using the modelforge software at commit <add commit>: Link to the source code at this commit: <add commit> Link to the script file used to generate the dataset: <add commit>精选tmQM数据集（tmQM Dataset）： 1000构象测试集，版本号"nc_1000_v0"： 本文件为tmQM数据集（2024年8月13日发布版）提供了经筛选整理的HDF5格式文件，该文件兼容用于实现和训练神经网络势（Neural Network Potentials，NNPs）的基础设施modelforge。本数据文件为完整数据集的子集，选取了完整数据集108541个分子中的1000个独特分子。请注意，每个独特分子仅提供单一组态。该小子集主要用于测试场景。 适用场景下，数据文件中会附带属性单位信息，其编码格式兼容openff-units工具包。如需了解数据文件结构的更多详情，请参阅以下链接： https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module 本精选数据集是通过commit标记为<add commit>的modelforge软件生成的： 该commit对应的源代码链接：<add commit> 生成该数据集所用脚本文件的链接：<add commit>