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.本仓库为配套学术论文《FFLUX力场在分子晶体中的应用：甲酰胺研究》（作者：M. L. Brown、J. M. Skelton、P. L. A. Popelier，发表于《Journal of Chemical Theory and Computation》2023年，DOI：doi.org/10.1021/acs.jctc.3c00578）提供补充数据集。该研究首次将基于量子化学拓扑的FFLUX力场（FFLUX Force Field）应用于固态体系，开展了几何优化、声子谱计算与亥姆霍兹自由能（Helmholtz Free Energy）计算相关工作。本仓库公开了上述计算的全套数据，具体包括： • FFLUX计算所用的高斯过程回归机器学习模型（Gaussian process regression machine learning model）； • 用于生成优化后晶体结构的文件； • 用于计算声子态密度（Phonon Density of States）与亥姆霍兹自由能的文件； • 计算得到的红外光谱（Infrared Spectra, IR）数据； • 状态方程（Equation of State）数据。关于本数据集的生成细节，使用者可参阅该已发表论文及其支撑信息。本仓库还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目前尚未对外公开，但我们已预先提供其正式发布后所需的输入文件与甲酰胺高斯过程回归模型。