Unified Graph Neural Network Force-field for the Periodic Table for Solids

GitHub-repo: https://github.com/usnistgov/alignn <br> Dataset, model training config file and model for ALIGNN-FF: <br> To train the model: <br> train_folder_ff.py --root_dir "PATH" --config "config.json" --output_dir="temp" <br> Here, train_folder_ff.py is a global executable that comes with ALIGNN installation. PATH is the folder path where you kept the id_prop.json file after untarring it (tar -xvzf id_prop.json.tgz). config.json is the configuration file provided here. <br> Note that the energy data is energy/per atom in eV and forces on atoms are in eV/Angstrom. <br> To use the model: <br> <pre><code>run_alignn_ff.py --file_path alignn/examples/sample_data/POSCAR-JVASP-10.vasp --task="unrelaxed_energy"</code></pre> <pre><code><br></code></pre> <pre><code><br></code></pre>