Dataset
Silica_NPJCM_2022
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| Name | Silica_NPJCM_2022 |
|---|---|
| Extended ID | Silica_NPJCM_2022__Erhard-Rohrer-Albe-Deringer__DS_14m394gnh3ae_0 |
| Description | 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. |
| Authors |
Linus C. Erhard Jochen Rohrer Karsten Albe Volker L. Deringer |
| DOI |
10.60732/c2bee5fa
https://commons.datacite.org/doi.org/10.60732/c2bee5fa https://doi.datacite.org/dois/10.60732%2Fc2bee5fa https://doi.org/10.60732/c2bee5fa Cite as: Erhard, L. C., Rohrer, J., Albe, K., and Deringer, V. L. "Silica NPJCM 2022." ColabFit, 2022. https://doi.org/10.60732/c2bee5fa. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
O (66.47%) Si (33.53%) |
| Number of Configurations | 3,074 |
| Number of Atoms | 268,118 |
| Links |
https://doi.org/10.5281/zenodo.6353683 https://doi.org/10.1038/s41524-022-00768-w |
| Configuration Sets by Name |
Silica_NPJCM_2022_SiO2_bulk_amorphous — SiO2 snapshot taken after equilibration of the amorphous phase. Silica_NPJCM_2022_SiO2_bulk_crystal — SiO2 structures in crystalline phase Silica_NPJCM_2022_SiO2_small_cluster — SiO2 dimers and configurations with added oxygen clusters Silica_NPJCM_2022_SiO2_quench_phase — SiO2 snapshots taken during the quenching process Silica_NPJCM_2022_SiO2_liquid_phase — SiO2 snapshots taken after equilibrating the liquid phase |
| Configuration Sets by ID |
CS_Silica_NPJCM_2022_SiO2_bulk_amorphous_DS_14m394gnh3ae_0 CS_Silica_NPJCM_2022_SiO2_bulk_crystal_DS_14m394gnh3ae_0 CS_Silica_NPJCM_2022_SiO2_liquid_phase_DS_14m394gnh3ae_0 CS_Silica_NPJCM_2022_SiO2_quench_phase_DS_14m394gnh3ae_0 CS_Silica_NPJCM_2022_SiO2_small_cluster_DS_14m394gnh3ae_0 |
| Calculated Properties | |
| ColabFit ID | DS_14m394gnh3ae_0 |
| Files | colabfitspec.json |
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