37 results found Sort:

materialsproject
pymatgen materialsproject
871
1.5k
other
112
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 Pro...
python science materials materials-science materials-informatics
Created 2011-10-23
25,773 commits to master branch, last one 18 days ago
whitead
dmol-book whitead
121
628
other
16
Deep learning for molecules and materials book
chemistry deep-learning materials-informatics
Created 2020-08-19
558 commits to main branch, last one about a year ago
JuDFTteam
best-of-atomistic-machine-learning JuDFTteam
38
415
cc-by-sa-4.0
10
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
ai4science awesome-list best-of-list drug-discovery condensed-matter surrogate-models quantum-chemistry molecular-dynamics materials-discovery electronic-structure scientific-computing materials-informatics interatomic-potentials computational-chemistry density-functional-theory atomistic-machine-learning scientific-machine-learning computational-materials-science
Created 2023-06-09
406 commits to main branch, last one 18 days ago
tilde-lab
awesome-materials-informatics tilde-lab
88
395
unknown
17
Curated list of known efforts in materials informatics, i.e. in modern materials science
awesome ab-initio chemistry materials awesome-list data-science phase-diagram materials-data phase-diagrams crystallography materials-design materials-genome crystal-structure materials-science materials-platform atomistic-simulations materials-discoveries materials-informatics computational-materials computational-materials-engineering
Created 2018-02-15
139 commits to master branch, last one 3 months ago
usnistgov
jarvis usnistgov
125
319
other
27
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/watch?v=2-XHeC8gb...
ai md dft mgi vasp lammps pytorch tensorflow scikit-learn quantum-computing atomistic-simulations materials-informatics
Created 2017-06-22
2,110 commits to master branch, last one about a month ago
materialsvirtuallab
matgl materialsvirtuallab
68
297
bsd-3-clause
11
Graph deep learning library for materials
deep graph learning materials-science materials-informatics
Created 2022-08-29
1,146 commits to main branch, last one 4 days ago
sedaoturak
data-resources-for-materials-science sedaoturak
48
283
unknown
12
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
materials-data material-design materials-science materials-datasets material-properties materials-databases materials-informatics
Created 2021-02-20
31 commits to main branch, last one 12 days ago
anthony-wang
BestPractices anthony-wang
75
180
mit
8
Things that you should (and should not) do in your Materials Informatics research.
python jupyter data-science example-code best-practices common-pitfalls neural-networks machine-learning jupyter-notebooks materials-science interactive-notebooks materials-informatics
Created 2020-05-05
17 commits to master branch, last one about a year ago
janosh
pymatviz janosh
16
177
mit
7
A toolkit for visualizations in materials informatics.
plots plotly python matplotlib uncertainty machine-learning materials-science data-visualization materials-informatics uncertainty-calibration
Created 2021-02-21
401 commits to main branch, last one 10 days ago
BlueQuartzSoftware
DREAM3D BlueQuartzSoftware
77
168
other
27
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
filter analysis c-plus-plus data-science data-analysis microstructure multimodal-data materials-science materials-informatics
Created 2013-08-07
16,649 commits to develop branch, last one about a year ago
hachmannlab
chemml hachmannlab
32
163
bsd-3-clause
13
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
data-science deep-learning drug-discovery machine-learning quantum-mechanics materials-informatics
Created 2017-12-07
876 commits to master branch, last one about a year ago
RadonPy
RadonPy RadonPy
21
153
bsd-3-clause
4
RadonPy is a Python library to automate physical property calculations for polymer informatics.
psi4 rdkit lammps polymer modeling simulation data-science materials-science data-driven-design molecular-dynamics polymer-simulation polymer-informatics materials-informatics high-throughput-computing molecular-dynamics-simulation
Created 2022-03-17
108 commits to develop branch, last one about a year ago
projectpages
project-pages projectpages
350
148
other
8
Fork this repo for a quick start. If "Project Timeline" or "License" appeared on your nav bar, Look Below!
d3 css matlab python threejs javascript materials-informatics
Created 2015-02-03
442 commits to gh-pages branch, last one 7 years ago
ncfrey
resources ncfrey
23
123
mit
9
A Highly Opinionated List of Open Source Materials Informatics Resources
resources tutorials data-science getting-started materials-science materials-informatics
Created 2020-11-17
8 commits to main branch, last one 2 years ago
abinit
abipy abinit
97
118
other
15
Open-source library for analyzing the results produced by ABINIT
abinit python physics science materials-science solid-state-physics materials-informatics density-functional-theory
Created 2013-06-26
3,654 commits to develop branch, last one 3 days ago
WMD-group
SMACT WMD-group
23
103
mit
24
Python package to aid materials design and informatics
python machine-learning materials-design materials-science materials-screening materials-informatics computational-chemistry
Created 2013-11-04
1,642 commits to master branch, last one 12 days ago
SUNCAT-Center
CatLearn SUNCAT-Center
62
103
gpl-3.0
19
A machine learning environment for atomic-scale modeling in surface science and catalysis.
python catalyst catalysis nanotechnology machine-learning materials-science materials-informatics computational-chemistry atomistic-machine-learning
Created 2018-04-20
1,960 commits to master branch, last one about a year ago
SUNCAT-Center
catmap SUNCAT-Center
104
98
gpl-3.0
20
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
catmap python catalyst materials-design chemical-kinetics materials-science materials-screening chemical-engineering materials-informatics
Created 2013-09-12
656 commits to master branch, last one 6 months ago
anthony-wang
CrabNet anthony-wang
29
94
mit
8
Predict materials properties using only the composition information!
pytorch attention transformer scikit-learn self-attention neural-networks machine-learning materials-science attention-mechanism materials-screening materials-informatics predict-materials-properties
Created 2020-02-05
49 commits to master branch, last one about a year ago
Bin-Cao
Bgolearn Bin-Cao
15
92
mit
6
A Bayesian global optimization package for material design ｜ Adaptive Learning | Active Learning
mlmd bgolearn materials trail-path active-learning margin-sampling material-design least-confidence opportunity-cost adaptive-learning materials-science knowledge-gradient expected-improvement materials-informatics entropy-based-approach upper-confidence-bound predictive-entropy-search probability-of-improvement bayesian-global-optimization augmented-expected-improvement
Created 2022-07-10
231 commits to main branch, last one about a month ago
SUNCAT-Center
CatKit SUNCAT-Center
51
86
gpl-3.0
13
General purpose tools for high-throughput catalysis
catalyst combinatorics chemical-kinetics materials-science chemical-engineering catalysis-informatics materials-informatics computational-chemistry chemical-reaction-networks
Created 2017-10-10
257 commits to master branch, last one 2 years ago
SMTG-Bham
ShakeNBreak SMTG-Bham
19
86
mit
4
Defect structure-searching employing chemically-guided bond distortions
dft vasp python3 science pymatgen ab-initio materials distortions point-defects semiconductors materials-design symmetry-breaking structure-searching materials-informatics computational-chemistry
Created 2021-08-25
1,405 commits to main branch, last one 4 months ago
xiaohang007
SLICES xiaohang007
41
83
lgpl-2.1
2
SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT
smiles crystal deep-learning representation crystallography machine-learning materials-science materials-informatics
Created 2023-04-27
225 commits to main branch, last one 2 days ago
JaGeo
LobsterPy JaGeo
28
82
bsd-3-clause
3
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
python plotting chemical-bonding materials-informatics computational-chemistry computational-materials-science
Created 2021-03-01
1,801 commits to main branch, last one 10 days ago
aksub99
MolDQN-pytorch aksub99
28
75
mit
3
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
python pytorch molecule chemistry pytorch-rl dqn-pytorch deep-learning drug-discovery inverse-design machine-learning materials-science materials-informatics pytorch-implementation reinforcement-learning
Created 2019-10-19
27 commits to master branch, last one 3 years ago
sparks-baird
self-driving-lab-demo sparks-baird
9
73
mit
5
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 de...
as7341 optics pico-w python neopixel rpi-pico smart-lab automation closed-loop micropython raspberry-pi circuitpython pico-wireless adaptive-design machine-learning self-driving-lab materials-science bayesian-optimization materials-informatics internet-of-laboratory-things
Created 2022-07-02
1,045 commits to main branch, last one 17 days ago
chiang-yuan
llamp chiang-yuan
12
71
other
1
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 language-model cheminformatics materials-informatics retrieval-augmented-generation
Created 2023-07-01
375 commits to main branch, last one 2 months ago
aksub99
molecular-vae aksub99
14
64
mit
5
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
python pytorch chemistry deep-learning drug-discovery cheminformatics jupyter-notebook machine-learning materials-science molecular-structures materials-informatics variational-autoencoder natural-language-processing
Created 2019-05-19
68 commits to master branch, last one 3 years ago
basf
mlipx basf
4
62
mit
7
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 pow...
mlips machine-learning testing-framework materials-informatics interatomic-potentials
Created 2024-10-18
56 commits to main branch, last one 18 days ago
aronwalsh
MLforMaterials aronwalsh
7
57
cc0-1.0
2
Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
machine-learning materials-science materials-chemistry materials-informatics
Created 2023-08-02
53 commits to 2025 branch, last one 4 months ago