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abtem

ab initio Transmission Electron Microscopy

acepotentials.jl

Machine Learning Interatomic Potentials with the Atomic Cluster Expansion

atomate2

atomate2 is a library of computational materials science workflows

casmcode

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

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cvm

Tools set for cluster variation

cvm_browm

cvm_toolkit

damask

Düsseldorf Advanced Material Simulation Kit (Read-only mirror)

db-gpt

AI Native Data App Development framework with AWEL(Agentic Workflow Expression Language) and Agents

disorder

A code for generating irreducible site-occupancy configurations

dpti

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

exaca

Cellular automata code for alloy nucleation and solidification written with Kokkos for GPU utilization

fenics-phase_field_approach

A phase field approach for twinning and fracture in brittle materials using monolithic scheme

gcnn_keras

Graph convolutions in Keras with TensorFlow, PyTorch or Jax.

gibbs2

Thermodynamics of solids in the quasiharmonic approximation.

heusler

Analysis tools from Spring 2020 research

high-entropy-alloy-calculation-tool

根据高熵合金成分计算其混合熵、混合焓、原子半径差及价电子浓度的小工具

langsim

Application of Large Language Models (LLM) for computational materials science

low_cost_robot

mala

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

mcphase

A Mean-field monte-Carlo simulation program for magnetic PHASE diagrams and excitations.

mcsolver

A user friendly tools using Monte Carlo simulations for estimation of Curie temperature

misa-scd

MISA SCD: Parallel Stochastic Cluster Dynamics Simulation Software for Reactor Structural Material

misascd-doc

User documentation for MISA-SCD

mmonca

Source code of the Kinetic Monte Carlo MMonCa, available for diffusion of dopants in crystalline materials and simulation of epitaxial growth

modelib

MoDELib is the Mechanics of Defects Evolution Library, a c++ template library for computer simulations of defects in crystalline materials.

modelib2

montecoffee

multiview-opinion-fusion-machine-learning