Toward a Generalizable Machine-Learned Potential for Metal-Organic Frameworks

This repository contains the dataset used in the publication  `Toward Generalizable Machine Learned Potential for Metal-Organic Frameworks` Yue Yifei, Saad Aldin Mohammed, Loh Duane*, Jiang Jianwen*    Please each the README.md within each subfolder. For brevity, the data is organized into three sections    1. The dataset in DATASET      - The training and testing dataset, including structures of MOFs in extxyz format        2. The training output files and logs in NEQUIP-TRAIN      - The conda environment details, training scripts and logs      - Also Training and testing metrics in csv files     - This is split into two zip files NEQUIP-TRAIN1 and NEQUIP-TRAIN2 due to their size       3. Examples of using the developed models in MD simulations      - Including LAMMPS scripts, data file and environment details used in our scalability tests      - The complied Nequip-patched LAMMPS version is also provided      - Details on how to use our models - we used a default model that is slower but more accurate in our study but faster models are also developed.