Skip navigation
Please use this identifier to cite or link to this item:
Title: Deep Potential training data for crystalline and disordered TiO2 phases
Contributors: Calegari Andrade, Marcos
Selloni, Annabella
Keywords: DNN
Issue Date: 9-Oct-2020
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.
Appears in Collections:Research Data Sets

Files in This Item:
File Description SizeFormat 
README.txt9.11 kBTextView/Download
training_data.zip33.16 MBzipView/Download

Items in Dataspace are protected by copyright, with all rights reserved, unless otherwise indicated.