Deep Potential training data for crystalline and disordered TiO2 phases

Calegari Andrade, Marcos; Selloni, Annabella
Issue date: 9 October 2020
Cite as:
Calegari Andrade, Marcos & Selloni, Annabella. (2020). Deep Potential training data for crystalline and disordered TiO2 phases [Data set]. https://doi.org/10.34770/5sbg-ge79
@electronic{calegari_andrade_marcos_2020,
  author      = {Calegari Andrade, Marcos and
                Selloni, Annabella},
  title       = {{Deep Potential training data for crystal
                line and disordered TiO2 phases}},
  year        = 2020,
  url         = {https://doi.org/10.34770/5sbg-ge79}
}
Abstract:

Data set used to train a Deep Potential (DP) model for crystalline and disordered TiO2 phases. Training data contain atomic forces, potential energy, atomic coordinates and cell tensor. Energy and forces were evaluated with the density functional SCAN, as implemented in Quantum-ESPRESSO. Atomic configurations of crystalline systems were generated by random perturbation of atomic positions (0-0.3 A) and cell tensor (1-10%). Amorphous TiO2 was explored by DP molecular dynamics (DPMD) at temperatures in the range 300−2500 K and pressure in the range 0−81 GPa.

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# Filename Description Filesize
1 README.txt 9.11 KB
2 training_data.zip 32.4 MB