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Search results for materials science
materials-science
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188 search results found
Deepchem
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4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Deepmd Kit
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1,303
A deep learning package for many-body potential energy representation and molecular dynamics
Pymatgen
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1,254
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 Project.
Nequip
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478
NequIP is a code for building E(3)-equivariant interatomic potentials
Fipy
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449
FiPy is a Finite Volume PDE solver written in Python
Megnet
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444
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
Matminer
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422
Data mining for materials science
Dftk.jl
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382
Density-functional toolkit
Dscribe
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343
DScribe is a python package for creating machine learning descriptors for atomistic systems.
Awesome Materials Informatics
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310
Curated list of known efforts in materials informatics = modern materials science
Maml
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300
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
Tomviz
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297
Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data
Pycalphad
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250
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
Pycroscopy
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241
Scientific analysis of nanoscale materials imaging data
Stk
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214
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Data Resources For Materials Science
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174
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
Sumo
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173
Heavyweight plotting tools for ab initio calculations
Allegro
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169
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Matgl
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166
Graph deep learning library for materials
Atomsk
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165
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Atomai
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164
Deep and Machine Learning for Microscopy
M3gnet
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163
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
Bestpractices
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142
Things that you should (and should not) do in your Materials Informatics research.
Dream3d
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141
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
Atomate2
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112
atomate2 is a library of computational materials science workflows
Amset
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111
Electronic transport properties from first-principles calculations
Chemiscope
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110
An interactive structure/property explorer for materials and molecules
Abipy
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103
Open-source library for analyzing the results produced by ABINIT
Elementari
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102
Interactive visualizations for materials science: periodic tables, 3d crystal structures, Bohr atoms, nuclei, heatmaps, scatter plots.
Pymatviz
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98
A toolkit for visualizations in materials informatics.
Radonpy
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98
RadonPy is a Python library to automate physical property calculations for polymer informatics.
F3dasm
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96
Framework for Data-Driven Design & Analysis of Structures & Materials (F3DASM)
Pymks
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88
Materials Knowledge System in Python
Matbench
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88
Matbench: Benchmarks for materials science property prediction
Catmap
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84
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Catlearn
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82
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Damask
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81
Düsseldorf Advanced Material Simulation Kit (Read-only mirror)
Cgnn
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75
Crystal Graph Neural Networks
Phoebe
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73
A high-performance framework for solving phonon and electron Boltzmann equations
Olympus
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72
Olympus: a benchmarking framework for noisy optimization and experiment planning
Foundry
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71
Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry
Robocrystallographer
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70
Automatic generation of crystal structure descriptions.
Smact
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69
Python package to aid materials design and informatics
Reaction Network
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67
Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (Lawrence Berkeley National Lab).
Pybaselines
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66
A Python library of algorithms for the baseline correction of experimental data.
Crabnet
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65
Predict materials properties using only the composition information!
Ml4chem
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64
ML4Chem: Machine Learning for Chemistry and Materials
Modnet
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62
MODNet: a framework for machine learning materials properties
Elemnet
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60
Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
Litmatter
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55
Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
Espei
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54
Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59
Self Driving Lab Demo
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54
Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-channel spectrophotometer, a microcontroller, and an adaptive design algorithm, as well as extensions to liquid- and solid-based color matching demos.
Text Mined Synthesis_public
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52
Codes for text-mined solid-state reactions dataset
Catkit
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52
General purpose tools for high-throughput catalysis
Uf3
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51
UF3: a python library for generating ultra-fast interatomic potentials
Smol
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51
Statistical Mechanics on Lattices
Biblioteca Da Computacao Materiais
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50
Materiais que são parte da jornada acadêmica e podem ser utilizados como base para estudos.
Bgolearn
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49
A Bayesian global optimization package for material design | Adaptive Learning | Active Learning
Gdynet
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47
Unsupervised learning of atomic scale dynamics from molecular dynamics.
Materials Synthesis Generative Models
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47
Public release of data and code for materials synthesis generation
Thermo_pw
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47
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
Pygaps
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42
A framework for processing adsorption data and isotherm fitting
Aiida Vasp
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42
A plugin to AiiDA for running simulations with VASP
Resources
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42
A Highly Opinionated List of Open Source Materials Informatics Resources
Moldqn Pytorch
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40
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Pfhub
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39
The CHiMaD Phase Field Community Website
Spgrep
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37
On-the-fly generator of space-group irreducible representations
Pymicro
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36
A Python package to work with material microstructures and 3d data sets
Disorder
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36
A code for generating irreducible site-occupancy configurations
Crystals
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36
Data structures, algorithms, and parsing for crystallography
Ai4materials
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35
Deep learning for crystal-structure recognition and analysis of atomic structures
High Entropy Alloys
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35
Generate random alloys and compute various properties
Collegematerials
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33
This repository for my college's materials computer science
Openmaterial
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33
3D model exchange format with physical material properties for virtual development, test and validation of automated driving.
Mmsp
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33
The Mesoscale Microstructure Simulation Project
Nonrad
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32
Implementation for computing nonradiative recombination rates in semiconductors
Thermoparser
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31
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
Rustbca
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30
A free, open-source Binary Collision Approximation (BCA) code for ion-material interactions including sputtering, implantation, and reflection
Sqsgenerator
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28
A command line tool written in Python/C++ for finding optimized SQS structures
Xtal2png
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28
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
Matador
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28
⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.
Mat_discover
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27
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
Rheos.jl
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27
RHEOS - Open Source Rheology data analysis software
Materials Word Embeddings
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27
Word2Vec model trained across 640k+ materials science journal articles
Mpes
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26
Distributed data processing routines for multidimensional photoemission spectroscopy (MPES)
Dmftwdft
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25
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
Datalab
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25
datalab is a place to store experimental data and the connections between them.
Materials Design Ontology
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24
An Ontology for the Materials Design Domain
Mispr
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24
A software for automating materials science computations
Mlformaterials
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24
Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
Mpds Api
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23
Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science
Xerus
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23
XRay Estimation and Refinement Using Similarity (XERUS)
Pyprism
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23
A framework for conducting polymer reference interaction site model (PRISM) calculations
Matid
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23
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.
Polygnn
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22
polyGNN is a Python library to automate ML model training for polymer informatics.
Slices
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22
SLICES: An Invertible, Invariant, and String-based Crystal Representation (Text2Crystal)
Express.jl
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21
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
Polymer Molecular Dynamics
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21
Perform high-throughput polymer molecular dynamics simulations with ease
Pdyna
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21
Python package to analyse the structural dynamics of perovskites
Lamipy
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20
Composite laminates engineering simulations in Python.
1-100 of 188 search results
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