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.本仓库为配套论文《FFLUX力场在分子晶体中的应用：甲酰胺研究》（M. L. Brown、J. M. Skelton、P. L. A. Popelier，《Journal of Chemical Theory and Computation》，2023年，DOI：doi.org/10.1021/acs.jctc.3c00578）提供补充数据。 该论文首次将基于量子化学拓扑学的FFLUX力场（FFLUX Force Field）应用于固态体系，开展几何优化、声子谱计算以及亥姆霍兹自由能计算。本仓库完整披露上述计算的全套数据集，具体包括： • FFLUX计算中使用的高斯过程回归机器学习模型； • 用于生成优化构型的输入文件； • 用于计算声子态密度与亥姆霍兹自由能的文件； • 计算所得红外光谱数据； • 状态方程数据。 如需了解本数据集的生成细节，请参阅已发表论文及其支持信息。 本仓库同时包含维也纳从头算模拟包（Vienna Ab Initio Simulation Package, VASP）的示例输入文件。尽管FFLUX目前尚未公开可用，但我们已提供对应的输入文件与甲酰胺高斯过程回归模型，以供其日后公开可用时使用。