GitHub is home to over 28 million developers working together. Join them to grow your own development teams, manage permissions, and collaborate on projects.
Kinetic Monte Carlo with multiple time scales and sensitivity analysis
Group Additivity (GA) method for estimating thermodynamic properties of molecules
Python interface for the Zacros kinetic Monte Carlo code
Python Multiscale Thermochemistry Toolbox (pMuTT)
Catalyst structure optimization using kinetic Monte Carlo and machine learning
Catalyst structure optimization for the oxygen reduction reaction
Python library to submit jobs to clusters via ASE
Matlab scripts for read/write VASP output/input as well as read/write material studio XSD and XTD file.