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2d-cluster-variation-method

Code, documentation, V&V, and experimental results for the foundational 2-D Cluster Variation Method network

2dcalculations

Code for simulating 2D layered materials!

abics

ab-Initio Configuration Sampling tool kit (abICS)

aimd

ase_tools

Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.

calphy

A Python library and command line interface for automated free energy calculations

casmcode

First-principles statistical mechanical software for the study of multi-component crystalline solids

ceng114

Repository for CENG114 Probability and Statistics for Engineers

chemml

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

depye

A python code for EOS fitting and calculations of thermodynamics properties based on the Debye model with DFT uncertainty quantification functions.

dft-book

A book on modeling materials using VASP, ase and vasp

dfttk

Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.

dosnet

dribble

Monte Carlo percolation simulations

enumlib

Derivative structure enumeration library

group-website

Group website! Thanks UWSAMPA for template.

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

kineclue

KineCluE - Version 1 (2019)

macrodensity

Analyse VASP density & potential grids using python

mat2spec

nano106

Course materials for NANO 106 - Crystallography of Materials

nano266

Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials

nano281

Data Science for Materials Science

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

occupation-matrix-control-in-vasp

Occupation matrix control modification VASP

open-sustainable-technology

Open technology projects sustaining stable climate, energy supply and vital natural resources. https://opensustain.tech/

opencalphad

Open Calphad, thermodynamic calculation code

predict-ch

Accelerated Discovery of Proton Conducting Perovskite Oxide by Capturing Physicochemical Fundamentals of Hydration

prlworkflows

High-throughput workflows and scripts for the Phases Research Lab with atomate

pybamm

Fast and flexible physics-based battery models in Python