CE-755 DFT-D3 Optimised Crystal Structure Database

The 'CE-755' crystal structure database contains 755 organic crystal structures optimised using DFT-D3, developed as part of the article 'Large-scale parameter estimation for Crystal Structure Prediction. Part 1: Dataset, Methodology, and Implementation'. A description of the database's construction as well as the specifics of the DFT-D3 methods used in the calculations can be found in the main article. The database was constructed for use with the CrystalEstimator program as developed within the Molecular Systems Engineering group at Imperial College London. The Crystal_Structure_Database.xlsx file contains: 'RS+AE Database' Basic molecular information Basic crystallographic information RMSD15 score of the optimised structure versus the experimental structure Optimised crystal energy (Uvasp) Single-point isolated molecule energy (Uiso,sp) Optimised isolated molecule energy (Uiso,op), Reference intermolecular energy (Uinter,ref) Calculated intramolecular energy (dUintra) Calculated lattice energy (Ulatt) 'Exp Comparison' Comparison of DFT-D and experimental lattice energies 'References' Sources for experimental data The Res_Database folder contains: Res files for each optimised crystal structure, organised by reference set Three sample VASP input files have also been included: INCAR_periodic_opt: for the optimisation of the entire periodic system INCAR_isolated_opt: for the optimisation of an isolated molecule INCAR_isolated_sp: for the single-point evaluation of an isolated molecule at the crystalline conformation