2026-07-24T06:50:17Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:2619 2025-08-13T06:19:06Z community-mcarchive openaire_data

Yeu, In Won Stuke, Annika Urban, Alexander Artrith, Nongnuch Yeu, In Won Stuke, Annika Urban, Alexander Artrith, Nongnuch 2025-04-02 This database contains the reference data used for direct force training of Artificial Neural Network (ANN) interatomic potentials using the atomic energy network (ænet) and ænet-PyTorch packages (https://github.com/atomisticnet/aenet-PyTorch). It also includes the GPR-augmented data used for indirect force training via Gaussian Process Regression (GPR) surrogate models using the ænet-GPR package (https://github.com/atomisticnet/aenet-gpr). Each data file contains atomic structures, energies, and atomic forces in XCrySDen Structure Format (XSF). The dataset includes all reference training/test data and corresponding GPR-augmented data used in the four benchmark examples presented in the reference paper, "Scalable Training of Neural Network Potentials for Complex Interfaces Through Data Augmentation". A hierarchy of the dataset is described in the README.txt file, and an overview of the dataset is also summarized in supplementary Table S1 of the reference paper. text/markdown text/plain application/x-bzip2 application/x-bzip2 application/x-bzip2 application/x-bzip2 https://doi.org/10.24435/materialscloud:w6-9a oai:materialscloud.org:2619 mcid:2025.51 eng Materials Cloud https://doi.org/10.48550/arXiv.2412.05773 https://doi.org/10.1038/s41524-025-01651-0 https://github.com/atomisticnet/aenet-gpr https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:pe-yr info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode first principles machine learning Li metal battery potential energy surface aenet GPR ANN Database of scalable training of neural network potentials for complex interfaces through data augmentation info:eu-repo/semantics/other