Data for: Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide

This repository provides additional data to accompany the paper:

"Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide"
M. L. Brown, J. M. Skelton and P. L. A. Popelier
Journal of Chemical Theory and Computation (2023)
DOI: doi.org/10.1021/acs.jctc.3c00578

This article applies FFLUX, the quantum chemical topology based force field, to the solid state for the first time in geometry optimisations, calculation of phonon spectra and Helmholtz free energies. This repository makes available a full set of data from these calculations, including:

• The Gaussian process regression machine learning model used in the FFLUX calculations;
• Files used to generate the optimised structures;
• Files used to calculate the phonon density of states and Helmholtz free energies;
• Data for the calculated IR spectra;
• Equation of state data.

For details of how this data was generated, users are referred to the published article and supporting information.

The repository also contains sample input files for the Vienna Ab Initio Simulation Package (VASP) code. While FFLUX has not yet been made publicly available, input files and the formamide Gaussian process regression models are provided for when it is made available.