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This package calculates the Warren Cowley short range order parameter (SRO) for arbitrary alloys in Julia.
A command line tool written in Python/C++ for finding optimized SQS structures
Code for automated fitting of machine learned interatomic potentials.
A high-performance framework for solving phonon and electron Boltzmann equations
FAIR Chemistry's library of machine learning methods for chemistry
This add-on to pymatgen provides tools for analyzing diffusion in materials.
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Onsager coefficients for interstitial and vacancy-mediated diffusion
The Temperature Dependent Effective Potentials (TDEP) code
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
pyiron - an integrated development environment (IDE) for computational materials science.
The mixed-space cluster expansion method for configurational thermodynamics
Phonon anharmonicity analysis from molecular dynamics
LAMMPS interface for phonon calculations using phonopy
Some tutorial-style examples for validating machine-learned interatomic potentials
Matplotlib styles for scientific plotting
An algorithm to match crystal structures atom-to-atom
A Highly Opinionated List of Open Source Materials Informatics Resources
DensityTool post-processing program for VASP
Utility for applying the distortion symmetry method.