modelforge curated dataset: tmQM

DOI10.5281/zenodo.14177823Zenodo14177823MaRDI QIDQ6698040FDOQ6698040

Dataset published at Zenodo repository.

John Chodera, Marcus Wieder, Christopher R. Iacovella

Publication date: 18 November 2024

Copyright license: Creative Commons Attribution 4.0 International

Description

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 withmodelforge, 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

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