This file was generated on 2020-10-08 by Marcos Calegari Andrade GENERAL INFORMATION 1. Title of Dataset: Deep Potential training data for crystalline and disordered TiO2 phases 2. Author Information A. Principal Investigator Contact Information Name: Annabella Selloni Institution: Princeton University Address: Frick Chemistry Lab, Princeton, NJ, USA Email: aselloni@princeton.edu B. Associate or Co-investigator Contact Information Name: Marcos F. Calegari Andrade Institution: Princeton University Address: Frick Chemistry Lab, Princeton, NJ, USA Email: mandrade@princeton.edu 3. Date of data collection (YYYY-MM): 2020-01 4. Geographic location of data collection: Princeton, NJ, USA 5. Information about funding sources that supported the collection of the data: DoE-BES, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-SC0007347. Computational Chemical Center: Chemistry in Solution and at Interfaces, funded by the DoE under Award DE-SC0019394. SHARING/ACCESS INFORMATION 1. Licenses/restrictions placed on the data: no restrictions. 2. Was data derived from another source? no 3. Recommended citation for this dataset: M. F. Calegari Andrade, A. Selloni. 2020 DATA & FILE OVERVIEW 1. File List: raw_files/TiO2_akaogiite/box.raw raw_files/TiO2_akaogiite/coord.raw raw_files/TiO2_akaogiite/energy.raw raw_files/TiO2_akaogiite/force.raw raw_files/TiO2_akaogiite/type.raw raw_files/TiO2_amorphous/box.raw raw_files/TiO2_amorphous/coord.raw raw_files/TiO2_amorphous/energy.raw raw_files/TiO2_amorphous/force.raw raw_files/TiO2_amorphous/type.raw raw_files/TiO2_anatase/box.raw raw_files/TiO2_anatase/coord.raw raw_files/TiO2_anatase/energy.raw raw_files/TiO2_anatase/force.raw raw_files/TiO2_anatase/type.raw raw_files/TiO2_B/box.raw raw_files/TiO2_B/coord.raw raw_files/TiO2_B/energy.raw raw_files/TiO2_B/force.raw raw_files/TiO2_B/type.raw raw_files/TiO2_brookite/box.raw raw_files/TiO2_brookite/coord.raw raw_files/TiO2_brookite/energy.raw raw_files/TiO2_brookite/force.raw raw_files/TiO2_brookite/type.raw raw_files/TiO2-cubic/box.raw raw_files/TiO2-cubic/coord.raw raw_files/TiO2-cubic/energy.raw raw_files/TiO2-cubic/force.raw raw_files/TiO2-cubic/type.raw raw_files/TiO2_H/box.raw raw_files/TiO2_H/coord.raw raw_files/TiO2_H/energy.raw raw_files/TiO2_H/force.raw raw_files/TiO2_H/type.raw raw_files/TiO2-II/box.raw raw_files/TiO2-II/coord.raw raw_files/TiO2-II/energy.raw raw_files/TiO2-II/force.raw raw_files/TiO2-II/type.raw raw_files/TiO2-OI/box.raw raw_files/TiO2-OI/coord.raw raw_files/TiO2-OI/energy.raw raw_files/TiO2-OI/force.raw raw_files/TiO2-OI/type.raw raw_files/TiO2-OII/box.raw raw_files/TiO2-OII/coord.raw raw_files/TiO2-OII/energy.raw raw_files/TiO2-OII/force.raw raw_files/TiO2-OII/type.raw raw_files/TiO2_R/box.raw raw_files/TiO2_R/coord.raw raw_files/TiO2_R/energy.raw raw_files/TiO2_R/force.raw raw_files/TiO2_R/type.raw raw_files/TiO2_rutile/box.raw raw_files/TiO2_rutile/coord.raw raw_files/TiO2_rutile/energy.raw raw_files/TiO2_rutile/force.raw raw_files/TiO2_rutile/type.raw raw_files/LARGE/TiO2_akaogiite/box.raw raw_files/LARGE/TiO2_akaogiite/coord.raw raw_files/LARGE/TiO2_akaogiite/energy.raw raw_files/LARGE/TiO2_akaogiite/force.raw raw_files/LARGE/TiO2_akaogiite/type.raw raw_files/LARGE/TiO2_amorphous/box.raw raw_files/LARGE/TiO2_amorphous/coord.raw raw_files/LARGE/TiO2_amorphous/energy.raw raw_files/LARGE/TiO2_amorphous/force.raw raw_files/LARGE/TiO2_amorphous/type.raw raw_files/LARGE/TiO2_anatase/box.raw raw_files/LARGE/TiO2_anatase/coord.raw raw_files/LARGE/TiO2_anatase/energy.raw raw_files/LARGE/TiO2_anatase/force.raw raw_files/LARGE/TiO2_anatase/type.raw raw_files/LARGE/TiO2_B/box.raw raw_files/LARGE/TiO2_B/coord.raw raw_files/LARGE/TiO2_B/energy.raw raw_files/LARGE/TiO2_B/force.raw raw_files/LARGE/TiO2_B/type.raw raw_files/LARGE/TiO2_brookite/box.raw raw_files/LARGE/TiO2_brookite/coord.raw raw_files/LARGE/TiO2_brookite/energy.raw raw_files/LARGE/TiO2_brookite/force.raw raw_files/LARGE/TiO2_brookite/type.raw raw_files/LARGE/TiO2-cubic/box.raw raw_files/LARGE/TiO2-cubic/coord.raw raw_files/LARGE/TiO2-cubic/energy.raw raw_files/LARGE/TiO2-cubic/force.raw raw_files/LARGE/TiO2-cubic/type.raw raw_files/LARGE/TiO2_H/box.raw raw_files/LARGE/TiO2_H/coord.raw raw_files/LARGE/TiO2_H/energy.raw raw_files/LARGE/TiO2_H/force.raw raw_files/LARGE/TiO2_H/type.raw raw_files/LARGE/TiO2-II/box.raw raw_files/LARGE/TiO2-II/coord.raw raw_files/LARGE/TiO2-II/energy.raw raw_files/LARGE/TiO2-II/force.raw raw_files/LARGE/TiO2-II/type.raw raw_files/LARGE/TiO2-OI/box.raw raw_files/LARGE/TiO2-OI/coord.raw raw_files/LARGE/TiO2-OI/energy.raw raw_files/LARGE/TiO2-OI/force.raw raw_files/LARGE/TiO2-OI/type.raw raw_files/LARGE/TiO2-OII/box.raw raw_files/LARGE/TiO2-OII/coord.raw raw_files/LARGE/TiO2-OII/energy.raw raw_files/LARGE/TiO2-OII/force.raw raw_files/LARGE/TiO2-OII/type.raw raw_files/LARGE/TiO2_R/box.raw raw_files/LARGE/TiO2_R/coord.raw raw_files/LARGE/TiO2_R/energy.raw raw_files/LARGE/TiO2_R/force.raw raw_files/LARGE/TiO2_R/type.raw raw_files/LARGE/TiO2_rutile/box.raw raw_files/LARGE/TiO2_rutile/coord.raw raw_files/LARGE/TiO2_rutile/energy.raw raw_files/LARGE/TiO2_rutile/force.raw raw_files/LARGE/TiO2_rutile/type.raw 1/input.json 1/lcurve.out 2/input.json 2/lcurve.out 3/input.json 3/lcurve.out METHODOLOGICAL INFORMATION 1. Description of methods used for collection/generation of data: 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 exploredby DP molecular dynamics (DPMD) at temperatures in the range 300−2500 K and pressure in the range 0−81 GPa. 2. Methods for processing the data: In order to train a DNN potential, execute the following commands: cd raw_files/ for i in TiO2* do cd $i ../raw_to_set.sh cd .. done cd LARGE for i in TiO2* do cd $i ../raw_to_set.sh cd .. done cd ../../train/1 python -m deepmd train input.json Make sure you train your potential for at least 1M steps For more details, please visit: https://github.com/deepmodeling/deepmd-kit 3. Instrument- or software-specific information needed to interpret the data: DeepMD-Kit: https://github.com/deepmodeling/deepmd-kit Lammps: https://lammps.sandia.gov/ DATA-SPECIFIC INFORMATION FOR: box.raw 1. Number of variables: 9 per line 2. Number of cases/rows: number of lines is equal to the total number of atomic configurations in the data 3. Variable List: each line contains the cell tensor (3x3 matrix) in the following order: a(1,1) a(1,2) a(1,3) a(2,1) a(2,2) a(2,3) a(3,1) a(3,2) a(3,3) All values are in angstrom units. DATA-SPECIFIC INFORMATION FOR: coord.raw 1. Number of variables: 3N numbers per line. N is the total number of atoms. 2. Number of cases/rows: number of lines is equal to the total number of atomic configurations in the data. Same number of lines as in box.raw. 3. Variable List: each line contains the cartesian coordinates of all atoms in the system. The order is the following: P(1,1) P(1,2) P(1,3) P(2,1) ... P(N,1) P(N,2) P(N,3). The coordinates are in angstrom units. Indexes 1 to N has to follow the same order as in the file type.raw. DATA-SPECIFIC INFORMATION FOR: force.raw 1. Number of variables: 3N numbers per line. N is the total number of atoms. 2. Number of cases/rows: number of lines is equal to the total number of atomic configurations in the data. Same number of lines as in box.raw. 3. Variable List: each line contains the atomic forces of all atoms in the system computed with the SCAN density functional. The order is the following: F(1,1) F(1,2) F(1,3) F(2,1) ... F(N,1) F(N,2) F(N,3). The coordinates are in eV/angstrom units. Indexes 1 to N has to follow the same order as in the file type.raw. DATA-SPECIFIC INFORMATION FOR: energy.raw 1. Number of variables: 1 value line. 2. Number of cases/rows: number of lines is equal to the total number of atomic configurations in the data. Same number of lines as in box.raw. 3. Variable List: each line contains the potential energy of the system computed with the SCAN density functional. Energy is in eV units. DATA-SPECIFIC INFORMATION FOR: type.raw 1. Number of variables: N integers in one line. N is the total number of atoms. 2. Number of cases/rows: one line. 3. Variable List: contains the order of atomic types. This order has to be followed exactly in coord.raw and forces.raw. Oxygen is represented as "0" and hydrogen is represented as "1". DATA-SPECIFIC INFORMATION FOR: input.json DeepMD-kit input file used to train a DNN potential. More information about this file can be found at https://github.com/deepmodeling/deepmd-kit. DATA-SPECIFIC INFORMATION FOR: lcurve.json DeepMD-kit output file obtained during a DNN potential training. More information about this file can be found at https://github.com/deepmodeling/deepmd-kit.