singularitti/MolecularDynamics.jl

A simple molecular dynamics demo using Julia

Language: TeX - Size: 2.8 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 0 - Forks: 0

hackingmaterials/robocrystallographer

Automatic generation of crystal structure descriptions.

Language: Python - Size: 111 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 87 - Forks: 25

usnistgov/fipy

FiPy is a Finite Volume PDE solver written in Python

Language: Python - Size: 453 MB - Last synced: about 1 month ago - Pushed: 2 months ago - Stars: 472 - Forks: 145

hackingmaterials/matminer

Data mining for materials science

Language: HTML - Size: 41.6 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 437 - Forks: 186

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: about 1 month ago - Pushed: about 1 month ago - Stars: 8 - Forks: 2

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: about 1 month ago - Pushed: about 1 month ago - Stars: 0 - Forks: 0

materialsproject/atomate2

atomate2 is a library of computational materials science workflows

Language: Python - Size: 313 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 124 - Forks: 68

materialsproject/matbench

Matbench: Benchmarks for materials science property prediction

Language: Python - Size: 395 MB - Last synced: 26 days ago - Pushed: about 2 months 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: about 1 month ago - Pushed: about 1 month 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: about 1 month ago - Pushed: about 1 month 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: about 1 month ago - Pushed: about 1 month 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: about 1 month ago - Pushed: 7 months ago - Stars: 1 - Forks: 3

rpw199912j/matsci_animation

materials science related animations

Language: Python - Size: 86.8 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 11 - Forks: 1

LaurentRDC/crystals

Data structures, algorithms, and parsing for crystallography

Language: Python - Size: 797 KB - Last synced: 5 days ago - Pushed: about 1 month 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: 23 days ago - Pushed: about 1 year ago - Stars: 213 - Forks: 57

Ramprasad-Group/polygnn

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

Language: Python - Size: 16.6 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 27 - Forks: 4

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: about 1 month ago - Pushed: about 1 month 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: about 1 month ago - Pushed: about 1 month ago - Stars: 6 - Forks: 0

ACEsuit/mace-mp

MACE-MP models

Language: Shell - Size: 13.7 KB - Last synced: about 1 month ago - Pushed: about 1 month 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: about 1 month ago - Pushed: about 1 month ago - Stars: 0 - Forks: 0

DMFTwDFT-project/DMFTwDFT

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

Language: Fortran - Size: 181 MB - Last synced: 5 days ago - Pushed: about 2 years ago - Stars: 48 - Forks: 13

materialsvirtuallab/megnet 📦

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

Language: Jupyter Notebook - Size: 162 MB - Last synced: about 1 month 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: 28 days ago - Pushed: 5 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: 25 days ago - Pushed: 3 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 2 months ago - Pushed: about 2 months ago - Stars: 0 - Forks: 0

aboelkassem/CollegeMaterials

This repository for my college's materials computer science

Language: Java - Size: 1.43 GB - Last synced: about 1 month ago - Pushed: 8 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: about 2 months ago - Pushed: about 2 months ago - Stars: 44 - Forks: 42

molmd/mispr

A software for automating materials science computations

Language: Python - Size: 9.22 MB - Last synced: about 1 month ago - Pushed: about 1 month 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: about 1 month ago - Pushed: 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: about 1 month ago - Pushed: about 1 year ago - Stars: 317 - Forks: 84

pycalphad/scheil

A Scheil-Gulliver simulation tool using pycalphad.

Language: Python - Size: 140 KB - Last synced: about 1 month ago - Pushed: 3 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: about 1 month ago - Pushed: about 1 month 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: about 1 month ago - Pushed: about 1 month 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: about 1 month ago - Pushed: about 1 month ago - Stars: 1 - Forks: 0

anthony-wang/CrabNet

Predict materials properties using only the composition information!

Language: Python - Size: 429 MB - Last synced: 26 days ago - Pushed: about 1 year ago - Stars: 82 - Forks: 23

MLMI2-CSSI/foundry

Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry

Language: Python - Size: 44.8 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 74 - Forks: 15

JuDFTteam/FLEUR

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

Language: Fortran - Size: 72.1 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 9 - Forks: 3

WMD-group/PyTASER

Python package to simulate differential absorption spectra of crystals from first principles

Language: Python - Size: 146 MB - Last synced: about 1 month ago - Pushed: 4 months ago - Stars: 24 - Forks: 4

muammar/ml4chem

ML4Chem: Machine Learning for Chemistry and Materials

Language: Python - Size: 2.78 MB - Last synced: 2 days ago - Pushed: about 1 year ago - Stars: 92 - Forks: 15

hyperspy/hyperspyUI

A user interface for the hyperspy package. https://hyperspy.org/hyperspyUI

Language: Python - Size: 12.1 MB - Last synced: 4 days ago - Pushed: 4 days ago - Stars: 25 - Forks: 14

GGNoWayBack/cathodedataextractor

A document-level information extraction pipeline for layered cathode materials for sodium-ion batteries.

Language: Python - Size: 608 KB - Last synced: 26 days ago - Pushed: about 2 months ago - Stars: 3 - Forks: 0

aspuru-guzik-group/olympus

Olympus: a benchmarking framework for noisy optimization and experiment planning

Language: Jupyter Notebook - Size: 145 MB - Last synced: about 1 month ago - Pushed: 5 months ago - Stars: 79 - Forks: 22

derb12/pybaselines

A Python library of algorithms for the baseline correction of experimental data.

Language: Python - Size: 1.77 MB - Last synced: about 1 month ago - Pushed: 4 months ago - Stars: 86 - Forks: 12

Tony-Y/cgnn

Crystal Graph Neural Networks

Language: Python - Size: 2.07 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 98 - Forks: 21

pycalphad/pycalphad

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

Language: Python - Size: 58.3 MB - Last synced: about 1 month ago - Pushed: about 2 months ago - Stars: 260 - Forks: 101

mpes-kit/mpes

Distributed data processing routines for multidimensional photoemission spectroscopy (MPES)

Language: Python - Size: 27.5 MB - Last synced: about 1 month ago - Pushed: over 1 year ago - Stars: 27 - Forks: 6

smenjas/science-notes

My notes on science: mathematics, physics, chemistry, materials science, biology, and linguistics.

Language: Python - Size: 174 KB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 0 - Forks: 0

superstar54/aiida-workgraph

Design flexible node-based workflows using AiiDA

Language: Python - Size: 1.47 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 4 - Forks: 0

olivettigroup/synthesis-api

Codebase for Synthesis Project API server

Language: Python - Size: 1.45 MB - Last synced: about 2 months ago - Pushed: over 6 years ago - Stars: 8 - Forks: 0

olivettigroup/synthesis-database-public

Codebase for compiling a database of materials syntheses

Language: Python - Size: 19.5 KB - Last synced: about 2 months ago - Pushed: almost 7 years ago - Stars: 6 - Forks: 2

raghurama123/AB_polytypes

Codes, data used in our paper: Bandgaps of long-period polytypes of IV, IV-IV, and III-V semiconductors estimated with an Ising-type additivity model

Language: Jupyter Notebook - Size: 181 KB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 0 - Forks: 0

materialsproject/pymatgen

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.

Language: Python - Size: 970 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 1,364 - Forks: 820

andthum/mdtools

Scripts to prepare and analyze molecular dynamics simulations

Language: Python - Size: 12.7 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 10 - Forks: 2

vemonet/MatOnto-Ontologies Fork of inovexcorp/MatOnto-Ontologies

Ontologies for the MatOnto Project

Size: 4.44 MB - Last synced: about 2 months ago - Pushed: over 3 years ago - Stars: 0 - Forks: 0

kevinwhitham/lammps_helper

Python code to help with input/output from the molecular dynamics package LAMMPS.

Language: Python - Size: 1.15 MB - Last synced: about 1 month ago - Pushed: almost 4 years ago - Stars: 4 - Forks: 0

deepmodeling/deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

Language: C++ - Size: 56.2 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 1,353 - Forks: 477

WMD-group/SMACT

Python package to aid materials design and informatics

Language: Python - Size: 11.3 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 71 - Forks: 21

MADICES/MADICES.github.io

Language: JavaScript - Size: 43.9 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 1 - Forks: 4

the-grey-group/datalab

datalab is a place to store experimental data and the connections between them.

Language: Python - Size: 25.3 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 30 - Forks: 11

hackingmaterials/amset

Electronic transport properties from first-principles calculations

Language: Python - Size: 34.4 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 114 - Forks: 41

pyiron/structuretoolkit

build, analyse and visualise atomistic structures for materials science

Language: Python - Size: 46.2 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 3 - Forks: 0

Exabyte-io/materials-designer

A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used at Mat3ra.com and can be deployed in standalone mode.

Language: JavaScript - Size: 10 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 9 - Forks: 10

Institute-for-Future-Intelligence/aims

AIMS: Artificial Intelligence for Molecular Sciences

Language: JavaScript - Size: 84 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 3 - Forks: 1

molmd/mdproptools

A Python package for LAMMPS analysis tools

Language: Python - Size: 68.2 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 10 - Forks: 1

materialsvirtuallab/materials.sh

materials.sh

Language: Python - Size: 676 KB - Last synced: about 2 months ago - Pushed: over 4 years ago - Stars: 10 - Forks: 6

quimiquilla/ritonavir_milling

Language: Python - Size: 101 KB - Last synced: about 2 months ago - Pushed: 2 months ago - Stars: 0 - Forks: 0

atomicarchitects/equiformer

[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

Language: Python - Size: 3.94 MB - Last synced: about 2 months ago - Pushed: 12 months ago - Stars: 167 - Forks: 32

mantidproject/quasielasticbayes

This package provides a convenient set of Python wrappers for a set of routines used to perform Bayesian analysis on quasi-elastic neutron-scattering data.

Language: Fortran - Size: 1.53 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 0 - Forks: 0

zhubonan/airsspy

Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)

Language: Python - Size: 382 KB - Last synced: 17 days ago - Pushed: about 1 year ago - Stars: 14 - Forks: 0

mturiansky/nonrad

Implementation for computing nonradiative recombination rates in semiconductors

Language: Python - Size: 3.22 MB - Last synced: 17 days ago - Pushed: about 2 months ago - Stars: 38 - Forks: 22

anthony-wang/BestPractices

Things that you should (and should not) do in your Materials Informatics research.

Language: Jupyter Notebook - Size: 9.5 MB - Last synced: about 2 months ago - Pushed: 7 months ago - Stars: 155 - Forks: 71

materialsvirtuallab/snap 📦

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

Language: AMPL - Size: 25.2 MB - Last synced: about 2 months ago - Pushed: almost 4 years ago - Stars: 35 - Forks: 18

olivettigroup/materials-word-embeddings

Word2Vec model trained across 640k+ materials science journal articles

Language: Python - Size: 123 MB - Last synced: about 2 months ago - Pushed: over 6 years ago - Stars: 50 - Forks: 11

Qi-max/amlearn

Machine Learning Package Targeted for Amorphous Materials.

Language: Python - Size: 33.8 MB - Last synced: 28 days ago - Pushed: over 3 years ago - Stars: 18 - Forks: 6

eltonpan/zeosyn_dataset

ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Science 2024)

Language: Jupyter Notebook - Size: 1.13 GB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 10 - Forks: 1

neo-chem/awesome-chemical-data

Curated list of known efforts in collecting and/or curating of chemical/materials data

Size: 98.6 KB - Last synced: 19 days ago - Pushed: over 3 years ago - Stars: 19 - Forks: 1

LiUSemWeb/Materials-Design-Ontology

An Ontology for the Materials Design Domain

Language: CSS - Size: 118 MB - Last synced: about 2 months ago - Pushed: 5 months ago - Stars: 25 - Forks: 9

materials-toolkits/pymaterials

python package of the materials toolkits project

Language: Python - Size: 284 KB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 1 - Forks: 0

hyperspy/hyperspy

Multidimensional data analysis

Language: Python - Size: 298 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 477 - Forks: 205

ashtonmv/twod_materials

High throughput workflow tools for characterizing 2D materials in VASP.

Language: Python - Size: 70.6 MB - Last synced: 11 days ago - Pushed: 11 months ago - Stars: 19 - Forks: 16

krlee227/MatResData-Standard-Committee

Working Space for Materials Research Data Standard Expert Committee

Size: 17.8 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 1 - Forks: 1

mrgprasad/kanapy

Synthetic microstructure generator. Online documentation:

Language: Python - Size: 42.5 MB - Last synced: 23 days ago - Pushed: about 3 years ago - Stars: 19 - Forks: 7

olivettigroup/materials-synthesis-generative-models

Public release of data and code for materials synthesis generation

Language: HTML - Size: 1.17 MB - Last synced: about 2 months ago - Pushed: almost 2 years ago - Stars: 65 - Forks: 20

krispy-kenay/DdSoNMwNTE

Material science machine learning project

Language: Jupyter Notebook - Size: 3.73 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 1 - Forks: 0

hyperspy/holospy-demos

HoloSpy Jupyter Notebook demos

Language: Jupyter Notebook - Size: 9.7 MB - Last synced: 2 months ago - Pushed: 9 months ago - Stars: 2 - Forks: 0

httk/httk

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.

Language: Python - Size: 16.5 MB - Last synced: 18 days ago - Pushed: 3 months ago - Stars: 12 - Forks: 8

sparks-baird/mat_discover

A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

Language: Python - Size: 88.7 MB - Last synced: about 1 month ago - Pushed: 7 months ago - Stars: 35 - Forks: 9

SUNCAT-Center/catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

Language: Python - Size: 9.69 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 86 - Forks: 98

LightForm-group/matflow

Computational materials science workflow management in Python

Language: Python - Size: 564 KB - Last synced: 17 days ago - Pushed: 3 months ago - Stars: 14 - Forks: 4

mir-group/surfator

"Atomic democracy" for site analysis of surfaces and bulks with known lattice structure(s).

Language: Python - Size: 55.7 KB - Last synced: 3 months ago - Pushed: over 4 years ago - Stars: 1 - Forks: 0

felistter/xrd-reader

Application for rapid overview of XRD data

Language: JavaScript - Size: 1.27 MB - Last synced: 3 months ago - Pushed: about 3 years ago - Stars: 0 - Forks: 1

MarioBohac/Band-Gap-calculation

This python script can be used for calculating the band gap of a thin film material. It uses the Tauc method and data from UV-VIS spectroscopy measurements.

Language: Jupyter Notebook - Size: 268 KB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 0 - Forks: 0

toschaefer/Lucon.jl

loss optimization under unitary constraint

Language: Julia - Size: 316 KB - Last synced: 26 days ago - Pushed: 3 months ago - Stars: 2 - Forks: 0

andthum/transfer_Li

Transfer Li ions from cathode to anode in MD simulations

Language: Shell - Size: 199 KB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 1 - Forks: 0

Jakob-Bach/Dislocation-Reaction-Prediction

Code for Section 2 of the paper "Data-driven exploration and continuum modeling of dislocation networks".

Language: Jupyter Notebook - Size: 11.7 KB - Last synced: 3 months ago - Pushed: almost 3 years ago - Stars: 0 - Forks: 0

WMD-group/polytype

A set of tools and structures for modelling perovskite polytypes

Language: Jupyter Notebook - Size: 72.3 KB - Last synced: 2 months ago - Pushed: 12 months ago - Stars: 9 - Forks: 4

Robert-Forrest/metallurgy

Calculates approximate properties of alloy compositions

Language: Python - Size: 498 KB - Last synced: 2 days ago - Pushed: 11 months ago - Stars: 11 - Forks: 0

spiningup/BigVASP

A collaborative Mozilla science project to build a materials science database for calculation results using simulation package VASP

Language: Python - Size: 2.22 MB - Last synced: 3 months ago - Pushed: over 9 years ago - Stars: 4 - Forks: 8

DannyVanpoucke/PythonTutorials

Set of short tutorials for chemists, physicists & materials researchers on the basics of python3 using notebooks

Language: Jupyter Notebook - Size: 1.08 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 1 - Forks: 0

nogula/elematic

Materials information manager for MatML data

Language: Python - Size: 3.37 MB - Last synced: 3 days ago - Pushed: 2 months ago - Stars: 1 - Forks: 0