Welcome to the LI Group
  • About
  • Research
  • Prof. Hao Li
  • Group Members
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  • Code & Database
  • External Collaborations

Code and Database

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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

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CatMath - Predictive microkinetic models for catalysis, with user-friendly Mathematica format
Please contact Prof. Hao Li for permission and instructions to use these codes

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PyAMFF - Python Atom-Centered Machine Learning Force Field
​https://pyamff.gitlab.io/pyamff/index.html

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Random bimetallic database for catalysis at alloy surfaces
http://fri.oden.utexas.edu/~fri/fridb/server.py

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  • About
  • Research
  • Prof. Hao Li
  • Group Members
  • Publications
  • Code & Database
  • External Collaborations