uf3/uf3

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

Language: Python - Size: 15.9 MB - Last synced: about 1 hour ago - Pushed: about 3 hours ago - Stars: 54 - Forks: 20

deepchem/deepchem

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

Language: Python - Size: 538 MB - Last synced: about 3 hours ago - Pushed: about 4 hours ago - Stars: 5,170 - Forks: 1,623

hyperspy/exspy

EDS and EELS data analysis with HyperSpy

Language: Python - Size: 14.4 MB - Last synced: about 3 hours ago - Pushed: about 4 hours ago - Stars: 8 - Forks: 3

hyperspy/holospy

Electron holography data analysis with HyperSpy

Language: Python - Size: 5.85 MB - Last synced: about 3 hours ago - Pushed: about 4 hours ago - Stars: 6 - Forks: 2

Exabyte-io/made

Materials Design in Javascript (made.js). A JavaScript (Node) library allowing for the creation and manipulation of material structures from atoms up on the web.

Language: TypeScript - Size: 1.21 MB - Last synced: about 6 hours ago - Pushed: 1 day ago - Stars: 6 - Forks: 3

killiansheriff/WarrenCowleyParameters

OVITO Python modifier to compute the Warren-Cowley parameters.

Language: Python - Size: 1.24 MB - Last synced: about 5 hours ago - Pushed: about 6 hours ago - Stars: 17 - Forks: 5

sekocha/pypolymlp

Generator of polynomial machine learning potentials

Language: C++ - Size: 49.9 MB - Last synced: about 7 hours ago - Pushed: about 19 hours ago - Stars: 5 - Forks: 4

BlueQuartzSoftware/DREAM3D

Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.

Language: C++ - Size: 167 MB - Last synced: about 2 hours ago - Pushed: about 7 hours ago - Stars: 153 - Forks: 71

Exabyte-io/api-examples

Example usage of Exabyte.io platform through its RESTful API: programmatically create materials and modeling workflows, execute simulations on the cloud, analyze data and build machine learning models

Language: Python - Size: 50.7 MB - Last synced: about 9 hours ago - Pushed: 1 day ago - Stars: 4 - Forks: 3

hyperspy/hyperspy-demos

HyperSpy Jupyter Notebooks demos

Language: Jupyter Notebook - Size: 60.2 MB - Last synced: about 9 hours ago - Pushed: about 11 hours ago - Stars: 54 - Forks: 44

materialsvirtuallab/matgl

Graph deep learning library for materials

Language: Python - Size: 81.7 MB - Last synced: about 8 hours ago - Pushed: about 24 hours ago - Stars: 214 - Forks: 52

heprom/pymicro

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

Language: Python - Size: 231 MB - Last synced: about 11 hours ago - Pushed: about 12 hours ago - Stars: 38 - Forks: 21

pierrehirel/atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

Language: Fortran - Size: 4.03 MB - Last synced: about 10 hours ago - Pushed: about 12 hours ago - Stars: 183 - Forks: 73

Shakti-95/Data-and-Codes-for-Experimentally-Validated-Inverse-design-of-Multi-Property-Fe-Co-Ni-alloys

Data and Codes for Experimentally Validated Inverse design of Multi-Property Fe-Co-Ni alloys

Language: HTML - Size: 58 MB - Last synced: about 15 hours ago - Pushed: about 16 hours ago - Stars: 0 - Forks: 1

lab-cosmo/chemiscope

An interactive structure/property explorer for materials and molecules

Language: TypeScript - Size: 29.3 MB - Last synced: about 18 hours ago - Pushed: 1 day ago - Stars: 112 - Forks: 27

Exabyte-io/documentation

Exabyte.io platform documentation containing a detailed explanation of the entities, and their relationship, as well as a list of hands-on video tutorials.

Language: Python - Size: 13.7 MB - Last synced: about 21 hours ago - Pushed: about 22 hours ago - Stars: 5 - Forks: 1

bessagroup/f3dasm

Framework for Data-Driven Design & Analysis of Structures & Materials (F3DASM)

Language: Python - Size: 45.5 MB - Last synced: about 22 hours ago - Pushed: 1 day ago - Stars: 102 - Forks: 27

AdvancedPhotonSource/GSAS-II

New home for GSAS-II, for crystallographic and diffraction-based structural characterization of materials

Language: Python - Size: 291 MB - Last synced: about 24 hours ago - Pushed: 1 day ago - Stars: 12 - Forks: 1

seatonullberg/grains

Metallic and ceramic grain analysis made easy.

Language: Python - Size: 344 KB - Last synced: 1 day ago - Pushed: almost 5 years ago - Stars: 5 - Forks: 2

janosh/pymatviz

A toolkit for visualizations in materials informatics.

Language: Python - Size: 68 MB - Last synced: 1 day ago - Pushed: 1 day ago - Stars: 128 - Forks: 10

JuliaMolSim/DFTK.jl

Density-functional toolkit

Language: Julia - Size: 66.9 MB - Last synced: about 16 hours ago - Pushed: 1 day ago - Stars: 401 - Forks: 84

pycroscopy/atomai

Deep and Machine Learning for Microscopy

Language: Python - Size: 194 MB - Last synced: 1 day ago - Pushed: 3 months ago - Stars: 181 - Forks: 37

marda-alliance/metadata_extractors_schema 📦

Archive of MaRDA Metadata Extractors Schema. See datatractor/schema for the current repository.

Size: 8.83 MB - Last synced: 2 days ago - Pushed: 2 days ago - Stars: 6 - Forks: 1

abinit/abipy

Open-source library for analyzing the results produced by ABINIT

Language: Python - Size: 426 MB - Last synced: 2 days ago - Pushed: 2 days ago - Stars: 107 - Forks: 93

lamalab-org/chem-bench

How good are LLMs at chemistry?

Size: 112 MB - Last synced: 2 days ago - Pushed: 2 days ago - Stars: 30 - Forks: 1

Exabyte-io/esse

JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information

Language: Python - Size: 5.4 MB - Last synced: 3 days ago - Pushed: 3 days ago - Stars: 6 - Forks: 4

SUNCAT-Center/CatLearn

A machine learning environment for atomic-scale modeling in surface science and catalysis.

Language: Python - Size: 89.9 MB - Last synced: 3 days ago - Pushed: 10 months ago - Stars: 96 - Forks: 61

VectorInstitute/AtomGen

Library for handling atomistic graph datasets focusing on transformer-based implementations. It provide utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations.

Language: Python - Size: 948 KB - Last synced: 3 days ago - Pushed: 4 days ago - Stars: 1 - Forks: 0

basf/pytopas

Bruker's TOPAS X-ray diffraction calculations parser

Language: Python - Size: 1.1 MB - Last synced: 4 days ago - Pushed: about 1 month ago - Stars: 5 - Forks: 2

laserkelvin/matsciml Fork of IntelLabs/matsciml

Open MatSci ML Toolkit is a single framework for prototyping and scaling out deep learning models for materials discovery, built on top of OpenCatalyst, PyTorch Lightning, and the Deep Graph Library.

Language: Python - Size: 35.4 MB - Last synced: 1 day ago - Pushed: 2 days ago - Stars: 1 - Forks: 0

materialsgenomefoundation/kawin

A python package to simulate precipitation and diffusion behavior using Calphad

Language: Python - Size: 147 MB - Last synced: 4 days ago - Pushed: 4 days ago - Stars: 21 - Forks: 7

ChrisWoodgate/bontewarlo

Code for performing lattice-based Monte Carlo simulations of the Bragg-Williams model

Language: Fortran - Size: 218 KB - Last synced: 4 days ago - Pushed: 4 days ago - Stars: 0 - Forks: 1

mturiansky/abcv

A python-based crystal viewer built upon the fresnel and pymatgen libraries.

Language: Python - Size: 954 KB - Last synced: 5 days ago - Pushed: 5 days ago - Stars: 14 - Forks: 3

PMEAL/BEaTmap

BET surface area analysis from adsorption data

Language: Python - Size: 7.78 MB - Last synced: 5 days ago - Pushed: 5 days ago - Stars: 8 - Forks: 2

materialsproject/reaction-network

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).

Language: Python - Size: 69.2 MB - Last synced: 3 days ago - Pushed: 2 months ago - Stars: 76 - Forks: 13

mir-group/nequip

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

Language: Python - Size: 3.13 MB - Last synced: 6 days ago - Pushed: 7 days ago - Stars: 533 - Forks: 120

simphony/simphony-osp

A framework that aims to achieve interoperability between software such as simulation engines, databases and data repositories using a knowledge graph as the common language.

Language: Python - Size: 2.67 MB - Last synced: 6 days ago - Pushed: 18 days ago - Stars: 16 - Forks: 12

SUNCAT-Center/CatKit

General purpose tools for high-throughput catalysis

Language: Python - Size: 24.9 MB - Last synced: 3 days ago - Pushed: 3 months ago - Stars: 79 - Forks: 48

sparks-baird/xtal2png

Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.

Language: Python - Size: 21.2 MB - Last synced: 6 days ago - Pushed: 8 months ago - Stars: 34 - Forks: 3

mir-group/allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Language: Python - Size: 142 KB - Last synced: 7 days ago - Pushed: 7 days ago - Stars: 286 - Forks: 42

tapashreepradhan/LLM-materialsChem-hack24

repo for LLM for Materials and Chemistry Hackathon 2024

Language: Jupyter Notebook - Size: 844 KB - Last synced: 7 days ago - Pushed: 7 days ago - Stars: 0 - Forks: 0

CederGroupHub/smol

Statistical Mechanics on Lattices

Language: Python - Size: 88 MB - Last synced: 4 days ago - Pushed: 4 days ago - Stars: 57 - Forks: 14

xiaohang007/SLICES

SLICES: An Invertible, Invariant, and String-based Crystal Representation (Text2Crystal)

Language: Python - Size: 224 MB - Last synced: 7 days ago - Pushed: 7 days ago - Stars: 36 - Forks: 3

Bin-Cao/Bgolearn 📦

A Bayesian global optimization package for material design ｜ Adaptive Learning | Active Learning

Language: Jupyter Notebook - Size: 415 MB - Last synced: 1 day ago - Pushed: about 1 month ago - Stars: 80 - Forks: 14

azadoks/PseudoPotentialIO.jl

Support for reading and using pseudopotentials in Julia

Language: Julia - Size: 857 KB - Last synced: 8 days ago - Pushed: about 1 month ago - Stars: 7 - Forks: 2

usnistgov/pfhub

The CHiMaD Phase Field Community Website

Language: HTML - Size: 384 MB - Last synced: 8 days ago - Pushed: 8 days ago - Stars: 47 - Forks: 38

sedaoturak/data-resources-for-materials-science

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

Size: 112 KB - Last synced: 8 days ago - Pushed: 8 days ago - Stars: 227 - Forks: 39

tilde-lab/awesome-materials-informatics

Curated list of known efforts in materials informatics = modern materials science

Size: 129 KB - Last synced: 4 days ago - Pushed: 3 months ago - Stars: 342 - Forks: 82

ngrilli/c_pfor_am

Crystal plasticity for additive manufacturing

Language: C - Size: 5.58 MB - Last synced: 9 days ago - Pushed: 9 days ago - Stars: 42 - Forks: 24

materialsvirtuallab/maml

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

Language: Jupyter Notebook - Size: 144 MB - Last synced: 9 days ago - Pushed: 9 days ago - Stars: 330 - Forks: 72

katiana22/latent-deeponet

Source code of "Learning nonlinear operators in latent spaces for real-time predictions of complex dynamics in physical systems."

Language: Python - Size: 3.54 MB - Last synced: 10 days ago - Pushed: 10 days ago - Stars: 10 - Forks: 2

pauliacomi/pyGAPS

A framework for processing adsorption data and isotherm fitting

Language: Python - Size: 27.1 MB - Last synced: 7 days ago - Pushed: 23 days ago - Stars: 52 - Forks: 22

ppdebreuck/modnet

MODNet: a framework for machine learning materials properties

Language: Jupyter Notebook - Size: 48.4 MB - Last synced: 6 days ago - Pushed: 10 days ago - Stars: 68 - Forks: 32

Asif-Iqbal-Bhatti/High-Entropy-Alloys

Generate random alloys and compute various properties

Language: Python - Size: 32.7 MB - Last synced: 10 days ago - Pushed: 10 days ago - Stars: 37 - Forks: 7

MineralsCloud/LinearElasticity.jl

Calculate linear elasticity for some crystals

Language: Julia - Size: 741 KB - Last synced: 11 days ago - Pushed: 11 days ago - Stars: 1 - Forks: 0

singularitti/Spglib.jl

A Julia wrapper for the spglib C-API

Language: Julia - Size: 2.11 MB - Last synced: 8 days ago - Pushed: 11 days ago - Stars: 16 - Forks: 10

ArdaGen/STEM-Automated-Nanoparticle-Analysis-YOLOv8-SAM

S/TEM Automated Nanoparticle Analysis

Language: Python - Size: 57.9 MB - Last synced: 11 days ago - Pushed: 11 days ago - Stars: 1 - Forks: 1

singularitti/MolecularDynamics.jl

A simple molecular dynamics demo using Julia

Language: TeX - Size: 2.8 MB - Last synced: 11 days ago - Pushed: 11 days ago - Stars: 0 - Forks: 0

hackingmaterials/robocrystallographer

Automatic generation of crystal structure descriptions.

Language: Python - Size: 111 MB - Last synced: 16 days ago - Pushed: 18 days ago - Stars: 87 - Forks: 25

usnistgov/fipy

FiPy is a Finite Volume PDE solver written in Python

Language: Python - Size: 453 MB - Last synced: 10 days ago - Pushed: about 1 month ago - Stars: 472 - Forks: 145

dalcorso/thermo_pw

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

Language: Fortran - Size: 107 MB - Last synced: 11 days ago - Pushed: 11 days ago - Stars: 48 - Forks: 18

hackingmaterials/matminer

Data mining for materials science

Language: HTML - Size: 41.6 MB - Last synced: 16 days ago - Pushed: 19 days ago - Stars: 437 - Forks: 186

spglib/spgrep

On-the-fly generator of space-group irreducible representations

Language: Python - Size: 11.5 MB - Last synced: 11 days ago - Pushed: 12 days ago - Stars: 42 - Forks: 4

MineralsCloud/CrystallographyBase.jl

This package contains some basic functionalities of Crystallography.jl

Language: Julia - Size: 1.6 MB - Last synced: 12 days ago - Pushed: 12 days ago - Stars: 4 - Forks: 0

mcgalcode/pylattica

A simple framework for prototyping lattice evolution simulations e.g. cellular automata, lattice gas simulations, lattice Monte Carlo etc.

Language: Python - Size: 18.6 MB - Last synced: 12 days ago - Pushed: 12 days ago - Stars: 8 - Forks: 2

singularitti/FermiDiracOperatorExpansion.jl

A Julia implementation of the Fermi–Dirac operator (matrix) expansion using different methods

Language: Julia - Size: 151 KB - Last synced: 11 days ago - Pushed: 12 days ago - Stars: 0 - Forks: 0

andthum/lintf2_ether_ana_postproc

Analysis postprocessing utilities for my molecular dynamics simulations of LiTFSI-Ether mixtures

Language: Python - Size: 1.2 MB - Last synced: 13 days ago - Pushed: 13 days ago - Stars: 0 - Forks: 0

materialsproject/atomate2

atomate2 is a library of computational materials science workflows

Language: Python - Size: 313 MB - Last synced: 16 days ago - Pushed: 16 days ago - Stars: 124 - Forks: 68

materialsproject/matbench

Matbench: Benchmarks for materials science property prediction

Language: Python - Size: 395 MB - Last synced: 5 days ago - Pushed: about 1 month ago - Stars: 97 - Forks: 40

dgehringer/sqsgenerator

A command line tool written in Python/C++ for finding optimized SQS structures

Language: C++ - Size: 1.13 MB - Last synced: 14 days ago - Pushed: 14 days ago - Stars: 35 - Forks: 10

JuDFTteam/aiida-jutools

Tools for simplifying daily work with the AiiDA workflow engine

Language: Python - Size: 36.3 MB - Last synced: 15 days ago - Pushed: 15 days ago - Stars: 6 - Forks: 6

mgroupntua/Constitutive

Library that includes standard material models (phenomenological laws) as well as implementations of multiscale homogenization schemes for the modeling of microscopically heterogeneous materials.

Language: C# - Size: 903 KB - Last synced: 15 days ago - Pushed: 15 days ago - Stars: 7 - Forks: 8

fxcoudert/binders

This repository contains some Python binders for teaching, by François-Xavier Coudert

Language: Jupyter Notebook - Size: 11 MB - Last synced: 16 days ago - Pushed: 6 months ago - Stars: 1 - Forks: 3

rpw199912j/matsci_animation

materials science related animations

Language: Python - Size: 86.8 MB - Last synced: 15 days ago - Pushed: 16 days ago - Stars: 11 - Forks: 1

LaurentRDC/crystals

Data structures, algorithms, and parsing for crystallography

Language: Python - Size: 797 KB - Last synced: 16 days ago - Pushed: 16 days ago - Stars: 40 - Forks: 12

materialsvirtuallab/m3gnet 📦

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

Language: Python - Size: 2.27 MB - Last synced: 1 day ago - Pushed: 12 months ago - Stars: 213 - Forks: 57

atomicarchitects/equiformer_v2

[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

Language: Python - Size: 7.63 MB - Last synced: 15 days ago - Pushed: 17 days ago - Stars: 143 - Forks: 20

cmccomb/map-of-mse

Language: HTML - Size: 11.8 MB - Last synced: 17 days ago - Pushed: 17 days ago - Stars: 0 - Forks: 0

Ramprasad-Group/polygnn

polyGNN is a Python library to automate ML model training for polymer informatics.

Language: Python - Size: 16.6 MB - Last synced: 17 days ago - Pushed: 17 days ago - Stars: 27 - Forks: 4

mpds-io/ermac

Ermac is a standalone MPDS platform GUI to be embedded in any website

Language: JavaScript - Size: 22.6 MB - Last synced: 17 days ago - Pushed: 17 days ago - Stars: 3 - Forks: 3

mpds-io/mpds-api

Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science

Language: HTML - Size: 1.01 MB - Last synced: 18 days ago - Pushed: 18 days ago - Stars: 24 - Forks: 2

mpds-io/tutorial

Basic info and tutorials for the GUI of the Materials Platform for Data Science (MPDS)

Language: HTML - Size: 5.69 MB - Last synced: 18 days ago - Pushed: 18 days ago - Stars: 6 - Forks: 0

ACEsuit/mace-mp

MACE-MP models

Language: Shell - Size: 13.7 KB - Last synced: 16 days ago - Pushed: 19 days ago - Stars: 24 - Forks: 3

George-Fabeni/microstructure-grains

A code that analyses grains from microstructure images, providing informations such as number of grains and grain size

Language: Python - Size: 10.7 KB - Last synced: 19 days ago - Pushed: 19 days ago - Stars: 0 - Forks: 0

janosh/elementari

Interactive browser visualizations for materials science: periodic tables, 3d crystal structures, Bohr atoms, nuclei, heatmaps, scatter plots.

Language: TypeScript - Size: 12 MB - Last synced: 16 days ago - Pushed: about 2 months ago - Stars: 124 - Forks: 10

materialsvirtuallab/megnet 📦

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

Language: Jupyter Notebook - Size: 162 MB - Last synced: 15 days ago - Pushed: about 1 year ago - Stars: 482 - Forks: 153

SMTG-Bham/sumo

Heavyweight plotting tools for ab initio calculations

Language: Python - Size: 228 MB - Last synced: 7 days ago - Pushed: 4 months ago - Stars: 176 - Forks: 77

tilde-lab/yascheduler

Yet another cloud computing scheduler for the high-throughput cloud scientific simulations

Language: Python - Size: 508 KB - Last synced: 4 days ago - Pushed: 2 months ago - Stars: 5 - Forks: 3

Exabyte-io/wode.js

Workflow Definitions for Digital Materials/Chemistry R&D

Language: JavaScript - Size: 1.27 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 0 - Forks: 0

mir-group/phoebe

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

Language: C++ - Size: 46.1 MB - Last synced: 20 days ago - Pushed: 21 days ago - Stars: 77 - Forks: 18

aboelkassem/CollegeMaterials

This repository for my college's materials computer science

Language: Java - Size: 1.43 GB - Last synced: 16 days ago - Pushed: 7 months ago - Stars: 36 - Forks: 12

aiida-vasp/aiida-vasp

A plugin to AiiDA for running simulations with VASP

Language: Python - Size: 21.5 MB - Last synced: 24 days ago - Pushed: 25 days ago - Stars: 44 - Forks: 42

molmd/mispr

A software for automating materials science computations

Language: Python - Size: 9.22 MB - Last synced: 21 days ago - Pushed: 22 days ago - Stars: 26 - Forks: 5

lukasturcani/stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Language: Python - Size: 44.8 MB - Last synced: 15 days ago - Pushed: about 2 months ago - Stars: 237 - Forks: 43

OpenChemistry/tomviz

Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data

Language: C++ - Size: 22.9 MB - Last synced: 16 days ago - Pushed: 12 months ago - Stars: 317 - Forks: 84

pycalphad/scheil

A Scheil-Gulliver simulation tool using pycalphad.

Language: Python - Size: 140 KB - Last synced: 20 days ago - Pushed: 2 months ago - Stars: 15 - Forks: 5

oashour/quantum-codex

Quantum-CODEX is a proof-of-concept WebApp, CLI and API for sharing, archiving, and annotating computational materials science projects.

Language: Python - Size: 6.47 MB - Last synced: 23 days ago - Pushed: 24 days ago - Stars: 0 - Forks: 0

suecreamm/materials

While studying materials science, I'm sharing helpful scripts and VASP input files.

Language: Shell - Size: 1.6 MB - Last synced: 23 days ago - Pushed: 24 days ago - Stars: 0 - Forks: 1

Airscker/DeepMuon

DeepMuon is initially built for PandaX-4T III and TRIDENT-Hailing Plan. Up tp now it provides a easy-using platform for interdisciplinary deep-learning research.

Language: Python - Size: 13.6 MB - Last synced: 23 days ago - Pushed: 24 days ago - Stars: 1 - Forks: 0

MineralsCloud/QuantumESPRESSOBase.jl

Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.

Language: Julia - Size: 1.92 MB - Last synced: 11 days ago - Pushed: 11 days ago - Stars: 13 - Forks: 0