modelforge curated dataset: tmQM

Curated tmQM Dataset: Full dataset, version "full_dataset_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 108541 unique molecules. Note, only a single configuration per unique molecule is provided. Change from full_dataset_v0: fixed minor labeling bug and scaling issue in the scaled version of the computed dipole moment. 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： 完整数据集，版本号"full_dataset_v1"： 本文件为tmQM数据集（发布于2024年8月13日）提供了经精选的HDF5格式文件，适配用于开发和训练神经网络势（Neural Network Potentials，NNPs）的基础设施modelforge。该数据文件共收录108541个独特分子，且每个独特分子仅提供单一组态。 相较于full_dataset_v0版本的更新内容：修复了计算偶极矩缩放版本中存在的少量标注错误与缩放异常问题。 若适用，数据文件中会附带各属性的单位信息，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细节，请参阅以下链接： https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module 本精选数据集基于modelforge软件的某次提交（<add commit>）生成： 该提交对应的源代码链接：<add commit> 用于生成该数据集的脚本文件链接：<add commit>