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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...
Created
2011-10-23
25,409 commits to master branch, last one a day ago
Deep learning for molecules and materials book
Created
2020-08-19
558 commits to main branch, last one 11 months ago
Curated list of known efforts in materials informatics = 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
136 commits to master branch, last one 2 days ago
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
Created
2017-06-22
2,105 commits to master branch, last one 27 days ago
🏆 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
256 commits to main branch, last one a day ago
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
Created
2021-02-20
29 commits to main branch, last one 22 days ago
Graph deep learning library for materials
Created
2022-08-29
963 commits to main branch, last one 12 days ago
Things that you should (and should not) do in your Materials Informatics research.
Created
2020-05-05
17 commits to master branch, last one 6 months ago
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
Created
2013-08-07
16,973 commits to develop branch, last one 7 days ago
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
Created
2017-12-07
876 commits to master branch, last one 7 months ago
Fork this repo for a quick start. If "Project Timeline" or "License" appeared on your nav bar, Look Below!
Created
2015-02-03
442 commits to gh-pages branch, last one 7 years ago
A toolkit for visualizations in materials informatics.
Created
2021-02-21
281 commits to main branch, last one a day ago
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Created
2022-03-17
108 commits to develop branch, last one 5 months ago
A Highly Opinionated List of Open Source Materials Informatics Resources
Created
2020-11-17
8 commits to main branch, last one 2 years ago
Open-source library for analyzing the results produced by ABINIT
Created
2013-06-26
3,498 commits to develop branch, last one a day ago
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Created
2018-04-20
1,960 commits to master branch, last one about a year ago
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Created
2013-09-12
654 commits to master branch, last one about a month ago
Predict materials properties using only the composition information!
Created
2020-02-05
49 commits to master branch, last one about a year ago
General purpose tools for high-throughput catalysis
Created
2017-10-10
257 commits to master branch, last one about a year ago
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
This repository has been archived
(exclude archived)
Created
2022-07-10
219 commits to main branch, last one 11 days ago
Python package to aid materials design and informatics
Created
2013-11-04
1,218 commits to master branch, last one a day ago
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Created
2019-10-19
27 commits to master branch, last one 2 years ago
Defect structure-searching employing chemically-guided bond distortions
Created
2021-08-25
1,373 commits to main branch, last one 16 days ago
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
Created
2021-03-01
1,529 commits to main branch, last one 5 days ago
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...
Created
2022-07-02
1,012 commits to main branch, last one a day ago
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Created
2019-05-19
68 commits to master branch, last one 3 years ago
Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
Created
2023-08-02
42 commits to main branch, last one 3 months ago
SLICES: An Invertible, Invariant, and String-based Crystal Representation (Text2Crystal)
Created
2023-04-27
175 commits to main branch, last one a day ago
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
numba
python
crabnet
pytorch
matdiscover
wasserstein
adaptive-design
machine-learning
materials-project
materials-science
wasserstein-metric
materials-discovery
materials-screening
earth-mover-distance
wasserstein-distance
bayesian-optimization
earth-movers-distance
materials-discoveries
materials-informatics
predict-materials-properties
Created
2021-08-05
1,537 commits to main branch, last one 6 months ago
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
Created
2022-05-20
771 commits to main branch, last one 11 months ago