36 results found Sort:

materialsproject
pymatgen materialsproject
867
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
25,759 commits to master branch, last one 2 days ago
whitead
dmol-book whitead
121
617
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
398
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
399 commits to main branch, last one 2 days ago
tilde-lab
awesome-materials-informatics tilde-lab
87
388
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 2 months ago
usnistgov
jarvis usnistgov
124
312
other
26
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 a day ago
materialsvirtuallab
matgl materialsvirtuallab
64
277
bsd-3-clause
11
Graph deep learning library for materials
deep graph learning materials-science materials-informatics
Created 2022-08-29
1,120 commits to main branch, last one 11 hours ago
sedaoturak
data-resources-for-materials-science sedaoturak
45
271
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
30 commits to main branch, last one 5 months ago
anthony-wang
BestPractices anthony-wang
76
178
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
174
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
384 commits to main branch, last one a day ago
BlueQuartzSoftware
DREAM3D BlueQuartzSoftware
76
165
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
164
bsd-3-clause
14
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
152
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 11 months ago
projectpages
project-pages projectpages
350
150
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
96
116
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
3,602 commits to develop branch, last one 6 days ago
SUNCAT-Center
CatLearn SUNCAT-Center
61
102
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
WMD-group
SMACT WMD-group
22
100
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
1,524 commits to master branch, last one about an hour ago
SUNCAT-Center
catmap SUNCAT-Center
104
97
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 4 months ago
anthony-wang
CrabNet anthony-wang
28
93
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
88
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
230 commits to main branch, last one 19 days ago
SUNCAT-Center
CatKit SUNCAT-Center
51
85
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
18
82
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 3 months ago
JaGeo
LobsterPy JaGeo
28
79
bsd-3-clause
2
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
1,681 commits to main branch, last one 3 days ago
xiaohang007
SLICES xiaohang007
40
76
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
207 commits to main branch, last one a day ago
aksub99
MolDQN-pytorch aksub99
28
74
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
8
72
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
1,042 commits to main branch, last one about a month ago
chiang-yuan
llamp chiang-yuan
10
65
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 about a month ago
aksub99
molecular-vae aksub99
14
63
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
aronwalsh
MLforMaterials aronwalsh
7
55
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 3 months ago
ACEsuit
mace-mp ACEsuit
8
47
mit
11
MACE-MP models
chemistry force-fields machine-learning foundation-models materials-science molecular-dynamics materials-informatics
Created 2024-01-11
14 commits to main branch, last one 6 days ago