Code and Database
Hero: Hessian Engineering for Atomistic Relaxation Optimization (HERO)
This is a toolkit that speeds up DFT optimization by tuning the Hessian information.
The package is currently in Beta-Version: Link.
Please contact Prof. Hao Li for permission and instructions to use these codes
This is a toolkit that speeds up DFT optimization by tuning the Hessian information.
The package is currently in Beta-Version: Link.
Please contact Prof. Hao Li for permission and instructions to use these codes
CatMath - Predictive microkinetic models for catalysis, with user-friendly Mathematica format
Please contact Prof. Hao Li for permission and instructions to use these codes
Please contact Prof. Hao Li for permission and instructions to use these codes
PyAMFF - Python Atom-Centered Machine Learning Force Field
https://pyamff.gitlab.io/pyamff/index.html
https://pyamff.gitlab.io/pyamff/index.html
Random bimetallic database for catalysis at alloy surfaces
http://fri.oden.utexas.edu/~fri/fridb/server.py
http://fri.oden.utexas.edu/~fri/fridb/server.py
