materials-informatics

There are 30 repositories under materials-informatics topic.

pymatgen
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 science materials-science materials-informatics python
Language:Python 1744
whitead / dmol-book
Deep learning for molecules and materials book
chemistry deep-learning materials-informatics
Language:Jupyter Notebook 677
JuDFTteam / best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials materials-discovery materials-informatics molecular-dynamics scientific-computing surrogate-models scientific-machine-learning quantum-chemistry ai4science
574
tilde-lab / awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
ab-initio atomistic-simulations awesome awesome-list chemistry computational-materials computational-materials-engineering crystal-structure crystallography data-science materials materials-data materials-design materials-discoveries materials-genome materials-informatics materials-platform materials-science phase-diagram phase-diagrams
471
matgl
materialsvirtuallab / matgl
Graph deep learning library for materials
deep graph learning materials-informatics materials-science
Language:Python 452
sedaoturak / data-resources-for-materials-science
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
materials-science materials-informatics material-design materials-data materials-databases materials-datasets material-properties
381
usnistgov / jarvis
About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary
dft md vasp lammps scikit-learn tensorflow pytorch atomistic-simulations materials-informatics mgi ai quantum-computing
Language:Python 356
pymatviz
janosh / pymatviz
A toolkit for visualizations in materials informatics.
data-visualization machine-learning materials-informatics materials-science matplotlib plotly plots python uncertainty uncertainty-calibration
Language:Python 278
RadonPy / RadonPy
RadonPy is a Python library to automate physical property calculations for polymer informatics.
modeling polymer simulation molecular-dynamics molecular-dynamics-simulation data-driven-design data-science high-throughput-computing lammps materials-informatics materials-science polymer-simulation psi4 rdkit polymer-informatics
Language:Python 218
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
Language:Jupyter Notebook 193
DREAM3D
BlueQuartzSoftware / DREAM3D
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
c-plus-plus microstructure filter analysis multimodal-data materials-science materials-informatics data-science data-analysis
Language:C++ 176
hachmannlab / chemml
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
quantum-mechanics materials-informatics data-science machine-learning drug-discovery deep-learning
Language:Python 171
projectpages / project-pages
Fork this repo for a quick start. If "Project Timeline" or "License" appeared on your nav bar, Look Below!
javascript css matlab python d3 threejs materials-informatics
Language:JavaScript 149
ACEsuit / mace-foundations
MACE foundation models (MP, OMAT, Matpes)
chemistry force-fields foundation-models machine-learning materials-informatics materials-science molecular-dynamics
Language:Shell 148
ncfrey / resources
A Highly Opinionated List of Open Source Materials Informatics Resources
data-science materials-science materials-informatics resources getting-started tutorials
142
abinit / abipy
Open-source library for analyzing the results produced by ABINIT
python abinit density-functional-theory materials-science materials-informatics science physics solid-state-physics
Language:Python 129
WMD-group / SMACT
Python package to aid materials design and informatics
computational-chemistry machine-learning materials-design materials-informatics materials-science materials-screening python
Language:Python 123
xiaohang007 / SLICES
SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
crystallography deep-learning machine-learning materials-informatics materials-science smiles crystal representation
Language:Python 117
SUNCAT-Center / CatLearn
A machine learning environment for atomic-scale modeling in surface science and catalysis.
atomistic-machine-learning catalysis catalyst computational-chemistry machine-learning materials-informatics materials-science nanotechnology python
Language:Python 116
anthony-wang / CrabNet
Predict materials properties using only the composition information!
predict-materials-properties neural-networks materials-informatics machine-learning pytorch materials-science materials-screening scikit-learn attention-mechanism attention self-attention transformer
Language:Python 110
ShakeNBreak
SMTG-Bham / ShakeNBreak
Defect structure-searching employing chemically-guided bond distortions
materials materials-informatics point-defects science computational-chemistry pymatgen python3 symmetry-breaking structure-searching vasp distortions ab-initio dft materials-design semiconductors
Language:Python 108
SUNCAT-Center / catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
chemical-engineering chemical-kinetics catalyst materials-science materials-informatics python catmap materials-screening materials-design
Language:Python 108
LobsterPy
JaGeo / LobsterPy
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
computational-chemistry plotting chemical-bonding materials-informatics python computational-materials-science
Language:Python 105
Bin-Cao / Bgolearn
[Materials & Design 2024 | NPJ com mat 2024] Offical implement of Bgolearn
active-learning adaptive-learning augmented-expected-improvement bayesian-global-optimization bgolearn entropy-based-approach expected-improvement knowledge-gradient least-confidence margin-sampling material-design materials materials-informatics materials-science mlmd opportunity-cost predictive-entropy-search probability-of-improvement trail-path upper-confidence-bound
Language:Jupyter Notebook 99
aronwalsh / MLforMaterials
Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
machine-learning materials-chemistry materials-informatics materials-science
Language:Jupyter Notebook 97
SUNCAT-Center / CatKit
General purpose tools for high-throughput catalysis
catalysis-informatics catalyst chemical-engineering chemical-kinetics chemical-reaction-networks combinatorics computational-chemistry materials-informatics materials-science
Language:Python 96
basf / mlipx
Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside powerful visualization and comparison tools.
interatomic-potentials machine-learning materials-informatics mlips testing-framework
Language:Python 95
chiang-yuan / llamp
A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai
ai4science cheminformatics language-model materials-informatics retrieval-augmented-generation
Language:Jupyter Notebook 86
aksub99 / MolDQN-pytorch
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
pytorch pytorch-implementation pytorch-rl reinforcement-learning dqn-pytorch deep-learning drug-discovery materials-informatics molecule inverse-design chemistry materials-science python machine-learning
Language:Python 81
self-driving-lab-demo
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.
automation materials-informatics materials-science optics self-driving-lab as7341 circuitpython micropython neopixel pico-w pico-wireless python raspberry-pi rpi-pico adaptive-design bayesian-optimization closed-loop machine-learning internet-of-laboratory-things smart-lab
Language:Jupyter Notebook 77
aksub99 / molecular-vae
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
cheminformatics chemistry deep-learning drug-discovery jupyter-notebook machine-learning materials-informatics materials-science molecular-structures natural-language-processing python pytorch variational-autoencoder
Language:Jupyter Notebook 67
lamm-mit / Graph-Aware-Transformers
Graph-Aware Attention for Adaptive Dynamics in Transformers
ai4science attention-mechanism graph graph-aware huggingface-transformers language llm-training llms materials-informatics materials-science materiomics
Language:Python 65
lipelopesoliveira / pyCOFBuilder
A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach
computational-chemistry covalent-organic-frameworks machine-learning materials-design materials-informatics materials-science reticular-chemistry
Language:Python 57
Ramprasad-Group / polygnn
polyGNN is a Python library to automate ML model training for polymer informatics.
data-driven-design data-science machine-learning materials-informatics materials-science polymer polymer-informatics rdkit artificial-intelligence graph-neural-network
Language:Python 46
sparks-baird / mat_discover
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
materials-discovery machine-learning materials-science materials-screening materials-informatics pytorch numba predict-materials-properties crabnet wasserstein-distance wasserstein-metric wasserstein earth-movers-distance earth-mover-distance materials-discoveries materials-project adaptive-design bayesian-optimization matdiscover python
Language:Python 44
WMD-group / PDynA
Python package to analyse the structural dynamics of perovskites
computational-chemistry machine-learning materials-informatics materials-science perovskites python
Language:Python 44