A general forcefield for accurate phonon properties of metal-organic frameworks

VMOF A general forcefield for accurate phonon properties of metal-organic frameworks. It is a major revision of our previous [BTW]( https://github.com/WMD-group/BTW-FF ) project. The following files contain the data used in: "A general forcefield for accurate phonon properties of metal-organic frameworks" Jessica K. Bristow, Jonathan M. Skelton, Katrine L. Svane, Aron Walsh and Julian D. Gale, PCCP (accepted, 2016). The files are structured in 3 parent directories: VMOF_library file * contains all parameters of the VMOF forcefield in 'vmof.lib' formatted for GULP ( http://gulp.curtin.edu.au/gulp/ ) * azulene.pdf labels carbon atoms on azuelene ligands, which correspond to labels identified in the lib file QHA-DOS-IR * directory contains all appropriate data for DOS, IR and QHA calculations for both density functional theory calculations (DFT) and VMOF forcefield calculations (FF) * INCAR_FILES contains the INCAR files used for the DOS, IR and QHA approximation calculations using VASP ( https://www.vasp.at ). Note that the for the DOS and QHA this INCAR was used for each generated displacement STRUCTURE_FILES * directory contains all POSCAR converged structure files under the name of the appropriate MOF

VMOF：一款用于精准预测金属有机框架（Metal-Organic Frameworks, MOF）声子特性的通用力场。本数据集是对我们此前[BTW](https://github.com/WMD-group/BTW-FF)项目的重大改版。
下述文件包含了论文"A general forcefield for accurate phonon properties of metal-organic frameworks"所用的全部数据，该论文作者为Jessica K. Bristow、Jonathan M. Skelton、Katrine L. Svane、Aron Walsh与Julian D. Gale，发表于《Physical Chemistry Chemical Physics (PCCP)》（2016年已接收）。
数据集文件按3个一级目录组织：
1. VMOF库目录：该目录下的`vmof.lib`文件包含适配GULP（http://gulp.curtin.edu.au/gulp/）的VMOF力场全部参数；`azulene.pdf`文件标注了薁（azulene）配体上的碳原子，其标注规则与库文件中的标识一致。
2. QHA-DOS-IR目录：该目录收录了密度泛函理论（Density Functional Theory, DFT）与VMOF力场（Force Field, FF）计算声子态密度（Density of States, DOS）、红外光谱（Infrared Spectroscopy, IR）以及准谐近似（Quasi-Harmonic Approximation, QHA）所需的全部配套数据。
3. 计算附属目录：该目录包含两个子目录，分别为INCAR_FILES与STRUCTURE_FILES。其中INCAR_FILES目录包含使用VASP（https://www.vasp.at）进行DOS、IR与QHA计算时所用的INCAR参数文件，需注意针对DOS与QHA计算，每个生成的位移结构均使用该INCAR文件；STRUCTURE_FILES目录收录了所有已收敛的POSCAR结构文件，文件名与对应金属有机框架的名称一致。