Topic: materials-informatics Goto Github

👇 Here are 172 public repositories matching this topic...

abinit / abipy
materials-informatics,Open-source library for analyzing the results produced by ABINIT
Organization: abinit
Home Page: http://abinit.github.io/abipy
python abinit density-functional-theory materials-science materials-informatics science physics solid-state-physics

acesuit / mace-mp
materials-informatics,MACE-MP models
Organization: acesuit
Home Page: https://arxiv.org/abs/2401.00096
chemistry force-fields foundation-models machine-learning materials-informatics materials-science molecular-dynamics

aksub99 / moldqn-pytorch
materials-informatics,A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
User: aksub99
pytorch pytorch-implementation pytorch-rl reinforcement-learning dqn-pytorch deep-learning drug-discovery materials-informatics molecule inverse-design

aksub99 / molecular-vae
materials-informatics,Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
User: aksub99
cheminformatics pytorch materials-science materials-informatics python deep-learning variational-autoencoder molecular-structures machine-learning drug-discovery

amkrajewski / nimcso
materials-informatics,nim Composition Space Optimization is a high-performance tool leveraging metaprogramming to implement several methods for selecting components (data dimensions) in compositional datasets, as to optimize the data availability and density for applications such as machine learning.
User: amkrajewski
Home Page: https://nimcso.phaseslab.org
data-analysis data-optimization data-science materials-informatics metaprogramming nim nim-lang

anthony-wang / bestpractices
materials-informatics,Things that you should (and should not) do in your Materials Informatics research.
User: anthony-wang
Home Page: https://doi.org/10.1021/acs.chemmater.0c01907
machine-learning neural-networks materials-science materials-informatics data-science common-pitfalls best-practices example-code python interactive-notebooks

anthony-wang / crabnet
materials-informatics,Predict materials properties using only the composition information!
User: anthony-wang
Home Page: https://doi.org/10.1038/s41524-021-00545-1
attention attention-mechanism machine-learning materials-informatics materials-science materials-screening neural-networks predict-materials-properties pytorch scikit-learn self-attention transformer

aronwalsh / mlformaterials
materials-informatics,Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
User: aronwalsh
Home Page: https://aronwalsh.github.io/MLforMaterials
machine-learning materials-chemistry materials-informatics materials-science

bin-cao / bgolearn
materials-informatics,A Bayesian global optimization package for material design ｜ Adaptive Learning | Active Learning
User: bin-cao
Home Page: https://bgolearn.netlify.app/
expected-improvement knowledge-gradient material-design bayesian-global-optimization predictive-entropy-search probability-of-improvement upper-confidence-bound entropy-based-approach least-confidence margin-sampling

bluequartzsoftware / dream3d
materials-informatics,Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
Organization: bluequartzsoftware
Home Page: http://dream3d.bluequartz.net
c-plus-plus microstructure filter analysis multimodal-data materials-science materials-informatics data-science data-analysis

cedergrouphub / s4
materials-informatics,Solid-state synthesis science analyzer. Thermo, features, ML, and more.
Organization: cedergrouphub
thermodynamics solid-state-synthesis machine-learning feature-importance materials-science materials-informatics

chiang-yuan / llamp
materials-informatics,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
User: chiang-yuan
Home Page: http://ingress.llamp.development.svc.spin.nersc.org/about
ai4science cheminformatics language-model materials-informatics retrieval-augmented-generation

eltonpan / zeosyn_dataset
materials-informatics,ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Science 2024)
User: eltonpan
Home Page: https://doi.org/10.1021/acscentsci.3c01615
dataset machine-learning materials-informatics materials-science zeolites materials-synthesis

glambard / smiles-x
materials-informatics,Autonomous characterization of molecular compounds from small datasets without descriptors
User: glambard
materials-informatics cheminformatics deep-learning natural-language-processing

hachmannlab / chemml
materials-informatics,ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
Organization: hachmannlab
Home Page: https://hachmannlab.github.io/chemml
quantum-mechanics materials-informatics data-science machine-learning drug-discovery deep-learning

hhaoyan / awesome-textmining-materials-science
materials-informatics,Collection of papers on text mining for materials science
User: hhaoyan
materials-science nlp machine-learning materials-informatics text-mining bibliography

jageo / lobsterpy
materials-informatics,Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
User: jageo
Home Page: https://jageo.github.io/LobsterPy/
computational-chemistry plotting chemical-bonding materials-informatics python computational-materials-science

janosh / pymatviz
materials-informatics,A toolkit for visualizations in materials informatics.
User: janosh
Home Page: https://janosh.github.io/pymatviz
machine-learning materials-informatics data-visualization uncertainty uncertainty-calibration plots matplotlib plotly materials-science python

judftteam / best-of-atomistic-machine-learning
materials-informatics,🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Organization: judftteam
atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials

judftteam / masci-tools
materials-informatics,Post-processing toolkit for electronic structure calculations
Organization: judftteam
Home Page: https://masci-tools.readthedocs.io
electronic-structure materials-informatics visualization parsing utility band-structure computational-materials-science density-functional-theory density-of-states forschungszentrum-juelich high-throughput judft toolkit

lamm-mit / hierarchicaldesign
materials-informatics,A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials
User: lamm-mit
diffusion-models generative generative-model generator materials pytorch synthesis materials-informatics

materialsproject / pymatgen
materials-informatics,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.
Organization: materialsproject
Home Page: https://pymatgen.org
materials science materials-science materials-informatics python

materialsvirtuallab / matgl
materials-informatics,Graph deep learning library for materials
Organization: materialsvirtuallab
deep graph learning materials-informatics materials-science

mileszhao / pgcgm
materials-informatics,Source code for generating materials with 20 space groups using PGCGM
User: mileszhao
deep-learning materials-informatics

molmd / mispr
materials-informatics,A software for automating materials science computations
Organization: molmd
Home Page: https://molmd.github.io/mispr/
python materials-informatics molecular-dynamics density-functional-theory database high-throughput-computing materials-science

mpds-io / mpds-api
materials-informatics,Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science
Organization: mpds-io
Home Page: https://developer.mpds.io
data-science materials-platform materials-informatics materials-science materials crystal-structure crystallography phase-diagram phase-diagrams calphad

ncfrey / pumml
materials-informatics,Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.
User: ncfrey
Home Page: https://pumml.readthedocs.io/
machine-learning positive-unlabeled-learning density-functional-theory materials-science materials-informatics materials-design materials-discoveries physics chemistry

ncfrey / pytopomat
materials-informatics,Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
User: ncfrey
Home Page: https://pytopomat.readthedocs.io
physics topological-materials chemistry density-functional-theory materials-science materials-informatics materials-design python

ncfrey / resources
materials-informatics,A Highly Opinionated List of Open Source Materials Informatics Resources
User: ncfrey
Home Page: https://towardsdatascience.com/getting-started-in-materials-informatics-41ee34d5ccfe
data-science materials-science materials-informatics resources getting-started tutorials

pedrobcst / xerus
materials-informatics,XRay Estimation and Refinement Using Similarity (XERUS)
User: pedrobcst
xray-diffraction materials-informatics materials-science

phasesresearchlab / pysipfenn
materials-informatics,Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.
Organization: phasesresearchlab
Home Page: https://pysipfenn.org
computational-materials-science computational-thermodynamics featurization materials materials-genome materials-informatics

projectpages / project-pages
materials-informatics,Fork this repo for a quick start. If "Project Timeline" or "License" appeared on your nav bar, Look Below!
Organization: projectpages
Home Page: https://projectpages.github.io/project-pages/
javascript css matlab python d3 threejs materials-informatics

radonpy / radonpy
materials-informatics,RadonPy is a Python library to automate physical property calculations for polymer informatics.
Organization: radonpy
modeling polymer simulation molecular-dynamics molecular-dynamics-simulation data-driven-design data-science high-throughput-computing lammps materials-informatics

ramprasad-group / polygnn
materials-informatics,polyGNN is a Python library to automate ML model training for polymer informatics.
Organization: ramprasad-group
data-driven-design data-science machine-learning materials-informatics materials-science polymer polymer-informatics rdkit artificial-intelligence graph-neural-network

sedaoturak / data-resources-for-materials-science
materials-informatics,A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
User: sedaoturak
materials-science materials-informatics material-design materials-data materials-databases materials-datasets material-properties

smtg-bham / shakenbreak
materials-informatics,Defect structure-searching employing chemically-guided bond distortions
Organization: smtg-bham
Home Page: https://shakenbreak.readthedocs.io
materials materials-informatics point-defects science computational-chemistry pymatgen python3 symmetry-breaking structure-searching vasp

sparks-baird / mat_discover
materials-informatics,A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
Organization: sparks-baird
Home Page: https://mat-discover.readthedocs.io/
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

sparks-baird / matbench-genmetrics
materials-informatics,Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
Organization: sparks-baird
Home Page: https://matbench-genmetrics.readthedocs.io/
materials-informatics python

sparks-baird / self-driving-lab-demo
materials-informatics,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.
Organization: sparks-baird
Home Page: https://self-driving-lab-demo.readthedocs.io/
automation materials-informatics materials-science optics self-driving-lab as7341 circuitpython micropython neopixel pico-w

sparks-baird / xtal2png
materials-informatics,Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
Organization: sparks-baird
Home Page: https://xtal2png.readthedocs.io/
crystallography image-processing machine-learning materials-informatics python materials-science

suncat-center / catkit
materials-informatics,General purpose tools for high-throughput catalysis
Organization: suncat-center
catalyst materials-informatics computational-chemistry chemical-reaction-networks chemical-kinetics combinatorics chemical-engineering materials-science catalysis-informatics

suncat-center / catlearn
materials-informatics,A machine learning environment for atomic-scale modeling in surface science and catalysis.
Organization: suncat-center
Home Page: http://catlearn.readthedocs.io/
machine-learning materials-science computational-chemistry catalyst materials-informatics python catalysis atomistic-machine-learning nanotechnology

suncat-center / catmap
materials-informatics,Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Organization: suncat-center
chemical-engineering chemical-kinetics catalyst materials-science materials-informatics python catmap materials-screening materials-design

tilde-lab / awesome-materials-informatics
materials-informatics,Curated list of known efforts in materials informatics, i.e. in modern materials science
Organization: tilde-lab
awesome-list awesome materials materials-science materials-informatics materials-platform materials-discoveries ab-initio crystallography crystal-structure

tilde-lab / tilde
materials-informatics,Materials informatics framework for ab initio data repositories
Organization: tilde-lab
Home Page: https://db.tilde.pro
materials materials-science ab-initio materials-informatics quantum-espresso vasp crystal-structure crystallography

usnistgov / jarvis
materials-informatics,JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
Organization: usnistgov
Home Page: https://pages.nist.gov/jarvis/
dft md vasp lammps scikit-learn tensorflow pytorch atomistic-simulations materials-informatics mgi

whitead / dmol-book
materials-informatics,Deep learning for molecules and materials book
User: whitead
Home Page: https://dmol.pub
deep-learning chemistry materials-informatics

wmd-group / pdyna
materials-informatics,Python package to analyse the structural dynamics of perovskites
Organization: wmd-group
computational-chemistry machine-learning materials-informatics materials-science perovskites python

wmd-group / smact
materials-informatics,Python package to aid materials design and informatics
Organization: wmd-group
Home Page: https://smact.readthedocs.io
materials-science materials-informatics materials-screening materials-design machine-learning python computational-chemistry

xiaohang007 / slices
materials-informatics,SLICES: An Invertible, Invariant, and String-based Crystal Representation (Text2Crystal) [Nature Communications]
User: xiaohang007
Home Page: https://www.nature.com/articles/s41467-023-42870-7
crystallography deep-learning machine-learning materials-informatics materials-science smiles crystal representation