ESPEI ESPEI, or Extensible Self-optimizing Phase Equilibria Infrastructure, is a tool for thermodynamic database development within the CALPHAD method

Package Continuous Integration Documentation About AbiPy is a python library to analyze the results produced by Abinit, an open-source program for the

LitMatter A template for rapid experimentation and scaling deep learning models on molecular and crystal graphs. How to use Clone this repository and

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

scheil A Scheil-Gulliver simulation tool using pycalphad. import matplotlib.pyplot as plt from pycalphad import Database, variables as v from scheil i

Ultra-Fast Force Fields (UF3) S. R. Xie, M. Rupp, and R. G. Hennig, "Ultra-fast interpretable machine-learning potentials", preprint arXiv:2110.00624