Some custom scripts. Detailed instructions and tutorials are available in the corresponding folder.
Pymatgen-based Python scripts mainly for Batch creation of adsorption configurations and adsorption energy calculation for VASP.
A small bash script for batch processing and task submission.
A script that primarily relies on software and methods such as ASE, SOAP, Chemiscope, fpsample, and sklearn for extracting structural feature vectors, performing dimensionality reduction and visualization, sampling, and detecting outliers.
A Bash script that assists with phonopy-qha calculations. Use jrqha -h to view the usage instructions.