Pyhull is a Python wrapper to Qhull (https://www.qhull.org/) for the computation of the convex hull, Delaunay triangulation and Voronoi diagram.

A python package to simulate precipitation and diffusion behavior using Calphad

The Fireworks Workflow Management Repo.

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …

Core components of the pyiron integrated development environment (IDE) for computational materials science

pyiron - an integrated development environment (IDE) for computational materials science.

Simple introductions/tutorials on machine learned interatomic potentials (ML-IAPs).

High-Entropy Alloy (Al-Fe-Co-Cr-Ni) Design Combined with First-Principles Calculation and Machine Learning

High-Entropy Alloy (Al-Fe-Co-Cr-Ni) Design Combined with First-Principles Calculation and Machine Learning

Collection of LAMMPS plugins

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

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

Qhull development for www.qhull.org -- Qhull 2020.2 (8.1-alpha1) at https://github.com/qhull/qhull/wiki

[NeurIPS 2020] Diversity-Guided Efficient Multi-Objective Optimization With Batch Evaluations

Software for generating SNAP machine-learning interatomic potentials

Public development project of the LAMMPS MD software package

SPPARKS Kinetic and Metropolis Monte Carlo simulator

Software for generating SNAP machine-learning interatomic potentials

Public/backup repository of the LAMMPS MD software package

Software for generating SNAP machine-learning interatomic potentials