Continuation of Clash Verge - A Clash Meta GUI based on Tauri (Windows, MacOS, Linux)

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Automatically generates visualizations of vibrational modes from vasp calcualtion results or Phonopy calculation results.

A python library for calculating materials properties

A python toolkit for analyzing XDATCAR

PiML (Python Interpretable Machine Learning) toolbox for model development & diagnostics

Machine Learning Regression Analyse Packages

Phonon code

macromolecular crystallography library and utilities

Quantum Mechanical Bespoke Force Field Derivation Toolkit

Python package for calculating thermodynamic potentials from first-principles calculations

An open-source Python package for creating fast and accurate interatomic potentials.

Simulation-based inference toolkit

Analyse electron density & potential grids using Python

🎨 A succinct matplotlib wrapper for making beautiful, publication-quality graphics

AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

A toolkit for visualizations in materials informatics.-绘图

Materials science with Python at the atomic-scale

Density-functional toolkit

Domain specific library for electronic structure calculations

Dynamic Nested Sampling package for computing Bayesian posteriors and evidences

This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

Python package for analysis of perovskite structural dynamics

A user package of LAMMPS software enabling simulations using linearized machine learning potentials