遇见数据集

modelforge curated dataset: tmQM

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Zenodo2024-11-18 更新2026-05-26 收录
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Curated tmQM Dataset: Full dataset, version "full_dataset_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 108541 unique molecules. 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 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>

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Zenodo
创建时间:
2024-11-15
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