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Top 39 materials-science open source projects

Deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

✭ 3,324

python Jupyter Notebook hacktoberfest deep-learning biology quantum-chemistry drug-discovery materials-science

amset

Electronic transport properties from first-principles calculations

✭ 57

python transport materials-science mobility thermoelectric seebeck

pfhub

The CHiMaD Phase Field Community Website

✭ 25

HTML Jupyter Notebook javascript Nix coffeescript TeX materials-science jekyll-website phase-field

phasefield-precipitate-aging

Phase field model for precipitate aging in ternary analogues to Ni-based superalloys

✭ 19

Cuda c python C++materials-science phase-diagram phase-field ternary mmsp kim-kim-suzuki pycalphad kks

olympus

Olympus: a benchmarking framework for noisy optimization and experiment planning

✭ 38

python Jupyter Notebook shell machine-learning chemistry optimization materials-science experimental-design

aiida-vasp

A plugin to AiiDA for running simulations with VASP

✭ 32

python Propeller Spin shell vasp aiida materials-science ab-initio aiida-vasp

snap

Repository for spectral neighbor analysis potential (SNAP) model development.

✭ 27

AMPL machine-learning force-field materials-science

lamipy

Composite laminates engineering simulations in Python.

✭ 32

python engineering materials-science laminates composites

RHEOS.jl

RHEOS - Open Source Rheology data analysis software

✭ 23

julia TeX engineering biomechanics viscoelastic materials-science rheology fractional

pytopomat

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

✭ 19

python Jupyter Notebook chemistry physics density-functional-theory materials-science materials-informatics topological-materials materials-design

matador

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

✭ 23

python computational-chemistry materials-science

chemiscope

An interactive structure/property explorer for materials and molecules

✭ 41

typescript python HTML CSS TeX javascript visualization web molecule materials-science hacktoberfest

pyGAPS

A framework for processing adsorption data and isotherm fitting

✭ 36

python materials-science data-processing adsorption

maml

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

✭ 174

python Jupyter Notebook Inform 7 machine-learning deep-learning materials-science spectroscopy machine-learning-force-field materials-discovery

CatKit

General purpose tools for high-throughput catalysis

✭ 48

python computational-chemistry chemical-engineering chemical-kinetics combinatorics materials-science materials-informatics catalyst chemical-reaction-networks catalysis-informatics

materials-synthesis-generative-models

Public release of data and code for materials synthesis generation

✭ 47

HTML python Jupyter Notebook machine-learning natural-language-processing word-embeddings generative-model materials-science

uf3

UF3: a python library for generating ultra-fast interatomic potentials

✭ 19

python Jupyter Notebook machine-learning molecular-dynamics materials-science force-fields interatomic-potentials

atomai

Deep and Machine Learning for Microscopy

✭ 77

python machine-learning deep-learning materials jupyter-notebook pytorch ensemble-learning electron-microscopy materials-science microscopy semantic-segmentation fully-convolutional-networks multivariate-analysis variational-autoencoders deep-kernel-learning scanning-probe-microscopy google-colaboratory

thermo pw

Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

✭ 34

fortran shell Roff density-functional-theory materials-science quantum-espresso

tdmms

Two-dimensional materials manufacturing system

✭ 17

C++CMake python computer-vision deep-learning robotics materials-science 2d-crystals

data-resources-for-materials-science

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

✭ 81

material-design materials-science materials-informatics material-properties materials-data materials-databases materials-datasets

phoebe

A high-performance framework for solving phonon and electron Boltzmann equations

✭ 33

C++python gpu physics electron-phonon materials-science kokkos

CrabNet

Predict materials properties using only the composition information!

✭ 57

python machine-learning scikit-learn pytorch transformer neural-networks attention materials-science materials-informatics attention-mechanism materials-screening self-attention predict-materials-properties

pymicro

A Python package to work with material microstructures and 3d data sets

✭ 28

python crystallography materials-science 3d

ONCVPseudoPack

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

✭ 6

shell density-functional-theory materials-science

tilde

Materials informatics framework for ab initio data repositories

✭ 19

python HTML shell materials vasp crystallography crystal-structure materials-science ab-initio materials-informatics quantum-espresso

SMACT

Python package to aid materials design

✭ 46

python TeX Batchfile Makefile machine-learning materials-science materials-informatics hacktoberfest materials-screening materials-design

ai4materials

Deep learning for crystal-structure recognition and analysis of atomic structures

✭ 26

Jupyter Notebook python machine-learning physics artificial-intelligence materials-science

hiperc

High Performance Computing Strategies for Boundary Value Problems

nequip

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

✭ 312

python machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science atomistic-simulations force-fields interatomic-potentials

text-mined-synthesis public

Codes for text-mined solid-state reactions dataset

✭ 46

python natural-language-processing text-mining dataset materials-science inorganic-materials-synthesis solid-state-reactions

Materials-Design-Ontology

An Ontology for the Materials Design Domain

✭ 21

CSS python database ontology materials-science materials-design optimade

DMFTwDFT

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

✭ 39

fortran python Makefile pascal perl C++dft materials-science dmft many-body-physics

MolDQN-pytorch

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

✭ 58

python machine-learning reinforcement-learning deep-learning chemistry molecule pytorch drug-discovery materials-science materials-informatics pytorch-rl pytorch-implementation dqn-pytorch inverse-design

masci-tools

Tools, utility, parsers useful in daily material science work

✭ 18

python matlab visualization utility parsing physics materials-science materials-informatics electronic-structure

ESPEI

Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59

✭ 46

python materials thermodynamics materials-science calphad pycalphad

mathinmse.github.io

Applied Matematical Methods in Materials Engineering

✭ 24

Jupyter Notebook engineering jupyter-notebook applied-mathematics materials-science lecture-material

OpenMaterial

3D model exchange format with physical material properties for virtual development, test and validation of automated driving.

✭ 23

C++camera materials simulation rendering radar perception lidar sensors materials-science autonomous-driving sensor-data automated-driving sensor-simulation environment-simulation open-simulation-interface driving-simulation perception-sensor-models

atomate2

atomate2 is a library of computational materials science workflows

✭ 67

python automation dft vasp materials-science high-throughput

1-39 of 39 materials-science projects