102 Open Source Materials Science Software Projects
Free and open source materials science code projects including engines, APIs, generators, and tools.
Deepchem 3395 ⭐
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Pymatgen 850 ⭐
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
Tomviz 256 ⭐
Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data
Dscribe 240 ⭐
DScribe is a python package for creating machine learning descriptors for atomistic systems.
Pycalphad 159 ⭐
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
Lukasturcani Stk 141 ⭐
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Dream3D 94 ⭐
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
Catlearn 71 ⭐
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Catmap 59 ⭐
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Biblioteca Da Computacao Materiais 45 ⭐
Materiais que são parte da jornada acadêmica e podem ser utilizados como base para estudos.
Elemnet 54 ⭐
Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
Materials Word Embeddings 45 ⭐
Word2Vec model trained across 640k+ materials science journal articles
Maml 149 ⭐
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
Moldqn Pytorch 46 ⭐
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Materials Synthesis Generative Models 44 ⭐
Public release of data and code for materials synthesis generation
Materialsvirtuallab Snap 26 ⭐
Repository for spectral neighbor analysis potential (SNAP) model development.
Pyprism 26 ⭐
A framework for conducting polymer reference interaction site model (PRISM) calculations
Thermo_pw 29 ⭐
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
Matid 19 ⭐
MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers in the automated analysis and labeling of atomistic datasets.
Aksub99 Molecular Vae 26 ⭐
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Phasefield Precipitate Aging 19 ⭐
Phase field model for precipitate aging in ternary analogues to Ni-based superalloys
Bestpractices 61 ⭐
Things that you should (and should not) do in your Materials Informatics research.
Mpes 24 ⭐
Distributed data processing routines for multidimensional photoemission spectroscopy (MPES)
Micro Maker 15 ⭐
A MATLAB/C++ implementation of solid texture synthesis algorithms for constructing statistically representative 3D microstructure datasets from only 2D data.
Mpds API 15 ⭐
Everything on the MPDS API: the data retrieval interface for the Materials Platform for Data Science
Pumml 24 ⭐
Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.
Aspuru Guzik Group Olympus 37 ⭐
Olympus: a benchmarking framework for noisy optimization and experiment planning
Data Resources For Materials Science 62 ⭐
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
Dmftwdft 22 ⭐
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
Ml Evs Matador 21 ⭐
⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.
Pytopomat 19 ⭐
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
Oncvpseudopack 16 ⭐
Collection of ONCVPSP pseudopotentials for density-functional theory calculations
Thermoplotter 15 ⭐
A tool for making data analysis and plotting scripts for thermoelectrics codes used in computational materials science.
Osp Core 13 ⭐
An ontology-based open-source Python framework that promotes and enables interoperability between any 3rd-party software tool.
Materials Coord 11 ⭐
MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms
Kks Binary Solidification 12 ⭐
Phase field model for binary solidification using Kim-Kim-Suzuki interface description
Httk 10 ⭐
The High-Throughput Toolkit (httk) is a toolkit for preparing and running calculations, analyzing the results, and storing the results and outcome in a global and/or in a personalized database.
Haidi Ustc Maptool 11 ⭐
Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.
Litmatter 17 ⭐
Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
Mat_discover 10 ⭐
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.