遇见数据集

W-Ta-Cr-V tabGAP: potential files, training data, and input

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Zenodo2025-03-21 更新2026-05-26 收录
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Training data, input, and potential files for the W-Ta-Cr-V tabGAP from https://arxiv.org/abs/2412.13750 db_WTaCrV.xyz : training data structures. testset.xyz : some data from previous work used as a test set. INCAR : input used in VASP for training data. tabgap_potfiles_rawtext.zip : tabGAP potential files for LAMMPS. tabgap_potfiles_hdf5.zip : tabGAP potential files for LAMMPS, with the .tabgap file in HDF5 format for fast reading. train_in_out.zip : full input for gap_fit training. gap_xml_files.zip : .xml files from gap_fit.

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Zenodo
创建时间:
2025-03-21
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