Projects in Awesome Lists tagged with materials-science

https://github.com/deepchem/deepchem

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

biology deep-learning drug-discovery hacktoberfest materials-science quantum-chemistry

Last synced: 29 Sep 2024

https://github.com/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.

materials materials-informatics materials-science python science

Last synced: 30 Sep 2024

https://github.com/deepmodeling/deepmd-kit

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

ase c computational-chemistry cpp cuda deep-learning deepmd ipi lammps materials-science molecular-dynamics nodejs potential-energy python pytorch rocm tensorflow

Last synced: 30 Sep 2024

https://github.com/mir-group/nequip

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

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

Last synced: 02 Aug 2024

https://github.com/usnistgov/fipy

FiPy is a Finite Volume PDE solver written in Python

materials-science modeling partial-differential-equations phase-field scientific-computing scientific-computing-with-python shared-memory-parallel simulation

Last synced: 03 Aug 2024

https://github.com/materialsvirtuallab/megnet

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

deep-learning graph-networks keras machine-learning materials-science tensorflow

Last synced: 30 Sep 2024

https://github.com/hyperspy/hyperspy

Multidimensional data analysis

data-analysis data-visualization life-sciences materials-science multi-dimensional physical-sciences python

Last synced: 27 Sep 2024

https://github.com/hackingmaterials/matminer

Data mining for materials science

condensed-matter data-mining machine-learning materials-science matminer

Last synced: 02 Aug 2024

https://github.com/JuliaMolSim/DFTK.jl

Density-functional toolkit

ab-initio computational-chemistry density-functional-theory electronic-structure julia kohn-sham materials-science mathematical-analysis numerical-analysis plane-wave toolkit

Last synced: 04 Aug 2024

https://github.com/SINGROUP/dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

atomistic-systems descriptors machine-learning materials-science python

Last synced: 02 Aug 2024

https://github.com/materialsvirtuallab/maml

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

deep-learning machine-learning machine-learning-force-field materials-discovery materials-science spectroscopy

Last synced: 31 Jul 2024

https://github.com/materialsvirtuallab/matgl

Graph deep learning library for materials

deep graph learning materials-informatics materials-science

Last synced: 02 Aug 2024

https://github.com/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.

cheminformatics chemistry computational-chemistry computational-science materials-design materials-discoveries materials-science materials-screening molecular-evolution molecular-modeling molecular-structures reactions

Last synced: 05 Aug 2024

https://github.com/sedaoturak/data-resources-for-materials-science

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

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

Last synced: 02 Aug 2024

https://github.com/pierrehirel/atomsk

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

ab-initio atomeye atomic-design atomistic-simulations cheminformatics cif crystal-builder dislocation file-conversion gulp lammps materials-science open-source ovito physics-simulation polycrystal quantum-espresso science siesta vasp

Last synced: 28 Sep 2024

https://github.com/pycroscopy/atomai

Deep and Machine Learning for Microscopy

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

Last synced: 03 Aug 2024

https://github.com/atomicarchitects/equiformer

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

ai-for-science catalyst-design computational-chemistry deep-learning drug-discovery e3nn equivariant-graph-neural-network equivariant-neural-networks force-fields geometric-deep-learning graph-neural-networks interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

Last synced: 02 Aug 2024

https://github.com/atomicarchitects/equiformer_v2

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

ai-for-science catalyst-design computational-chemistry computational-physics deep-learning drug-discovery e3nn equivariant-graph-neural-network equivariant-neural-networks force-fields geometric-deep-learning graph-neural-networks interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

Last synced: 31 Jul 2024

https://github.com/anthony-wang/BestPractices

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

best-practices common-pitfalls data-science example-code interactive-notebooks jupyter jupyter-notebooks machine-learning materials-informatics materials-science neural-networks python

Last synced: 02 Aug 2024

https://github.com/janosh/pymatviz

A toolkit for visualizations in materials informatics.

data-visualization machine-learning materials-informatics materials-science matplotlib plotly plots python uncertainty uncertainty-calibration

Last synced: 02 Aug 2024

https://github.com/janosh/elementari

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

chemistry d3 data-viz materials-science periodic-table-of-elements plotting svelte threejs

Last synced: 30 Jul 2024

https://github.com/lab-cosmo/chemiscope

An interactive structure/property explorer for materials and molecules

hacktoberfest materials-science molecule visualization web

Last synced: 26 Sep 2024

https://github.com/materialsproject/matbench

Matbench: Benchmarks for materials science property prediction

benchmark chemistry condensed-matter data-science machine-learning machine-learning-algorithms materials-science physics

Last synced: 02 Aug 2024

https://github.com/Tony-Y/cgnn

Crystal Graph Neural Networks

colab-notebook data-mining deep-learning graph-convolutional-networks graph-neural-networks graph-theory materials-science neural-networks oqmd pytorch

Last synced: 31 Jul 2024

https://github.com/muammar/ml4chem

ML4Chem: Machine Learning for Chemistry and Materials

chemistry deeplearning kernel kernel-methods machine-learning materials-science physics

Last synced: 02 Aug 2024

https://github.com/derb12/pybaselines

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

background-removal baseline-correction baseline-removal chemistry ftir materials-characterization materials-science python raman spectroscopy

Last synced: 01 Aug 2024

https://github.com/anthony-wang/CrabNet

Predict materials properties using only the composition information!

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

Last synced: 03 Aug 2024

https://github.com/aspuru-guzik-group/olympus

Olympus: a benchmarking framework for noisy optimization and experiment planning

chemistry experimental-design machine-learning materials-science optimization

Last synced: 01 Aug 2024

https://github.com/GENESIS-EFRC/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).

chemistry materials-science python reaction-network reactions simulation

Last synced: 30 Jul 2024

https://github.com/MLMI2-CSSI/foundry

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

chemistry data-science datasets machine-learning materials-science

Last synced: 05 Aug 2024

https://github.com/aksub99/moldqn-pytorch

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

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

Last synced: 26 Sep 2024

https://github.com/ppdebreuck/modnet

MODNet: a framework for machine learning materials properties

machine-learning materials-science

Last synced: 02 Aug 2024

https://github.com/sparks-baird/self-driving-lab-demo

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.

adaptive-design as7341 automation bayesian-optimization circuitpython closed-loop internet-of-laboratory-things machine-learning materials-informatics materials-science micropython neopixel optics pico-w pico-wireless python raspberry-pi rpi-pico self-driving-lab smart-lab

Last synced: 26 Sep 2024

https://github.com/uf3/uf3

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

force-fields interatomic-potentials machine-learning materials-science molecular-dynamics

Last synced: 02 Aug 2024

https://github.com/usnistgov/pfhub

The CHiMaD Phase Field Community Website

jekyll-website materials-science phase-field

Last synced: 28 Sep 2024

https://github.com/DMFTwDFT-project/DMFTwDFT

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

dft dmft many-body-physics materials-science

Last synced: 01 Aug 2024

https://github.com/sparks-baird/mat_discover

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

adaptive-design bayesian-optimization crabnet earth-mover-distance earth-movers-distance machine-learning matdiscover materials-discoveries materials-discovery materials-informatics materials-project materials-science materials-screening numba predict-materials-properties python pytorch wasserstein wasserstein-distance wasserstein-metric

Last synced: 29 Sep 2024

https://github.com/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.

crystallography image-processing machine-learning materials-informatics materials-science python

Last synced: 03 Aug 2024

https://github.com/ml-evs/matador

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

computational-chemistry materials-science python

Last synced: 03 Aug 2024

https://github.com/LiUSemWeb/Materials-Design-Ontology

An Ontology for the Materials Design Domain

database materials-design materials-science ontology optimade

Last synced: 01 Aug 2024

https://github.com/a-ws-m/unlocknn

A Python package for adding uncertainties to neural network models of chemical systems.

chemistry keras machine-learning materials-science python tensorflow-probability

Last synced: 27 Sep 2024

https://github.com/tilde-lab/tilde

Materials informatics framework for ab initio data repositories

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

Last synced: 03 Aug 2024

https://github.com/apax-hub/apax

A flexible and performant framework for training machine learning potentials.

computational-chemistry force-fields interatomic-potentials jax machine-learning materials-science molecular-dynamics quantum-chemistry

Last synced: 02 Aug 2024

https://github.com/MineralsCloud/QuantumESPRESSOBase.jl

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

ab-initio-simulations julia-package materials-science physics quantum-espresso

Last synced: 04 Aug 2024

https://github.com/sparks-baird/CrabNet

Predict materials properties using only the composition information!

attention-is-all-you-need attention-mechanism machine-learning materials-discovery materials-genome materials-informatics materials-science materials-screening predict-materials-properties python pytorch self-attention

Last synced: 18 Sep 2024

https://github.com/seatonullberg/velvet

[WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility

atomistic-simulation-engine chemistry computational-chemistry materials-science molecular-dynamics physics simulation

Last synced: 02 Oct 2024

https://github.com/RexGalilae/vasp-tools

A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.

computational-chemistry computational-materials computational-physics computational-science materials-science python python-3 python-library python-script python3 vasp vasp-files

Last synced: 09 Aug 2024

https://github.com/sparks-baird/mp-time-split

Use time-splits for Materials Project entries for generative modeling benchmarking.

generative materials-informatics materials-project materials-science time-series-forecasting

Last synced: 03 Aug 2024

https://github.com/PMEAL/beatmap

BET surface area analysis from adsorption data

adsorption bet-theory materials-science python surface-analysis visualization

Last synced: 31 Jul 2024

https://github.com/tilde-lab/optimade.science

A "sky-scanner" Optimade browser-only GUI

computational-materials computational-materials-engineering materials-data materials-genome materials-informatics materials-platform materials-science optimade

Last synced: 02 Aug 2024

https://github.com/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

density-functional-theory digital-transformation machine-learning materials materials-design materials-genome materials-informatics materials-science simulation-modeling