Silica_NPJCM_2022
收藏DataCite Commons2024-03-28 更新2025-04-09 收录
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https://materials.colabfit.org/id/DS_14m394gnh3ae_0
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This dataset was created for the purpose of training an MLIP for silica (SiO2). For initial DFT computations, GPAW (in combination with ASE) was used with LDA, PBE and PBEsol functionals; and VASP with the SCAN functional. All calculations used the projector augmented-wave method. After comparison, it was found that SCAN performed best, and all values were recalculated using SCAN. An energy cut-off of 900 eV and a k-spacing of 0.23 Å-1 were used.
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ColabFit创建时间：
2024-03-28
