6 results found Sort:

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
materialsvirtuallab
maml materialsvirtuallab
80
380
bsd-3-clause
20
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
spectroscopy deep-learning machine-learning materials-science materials-discovery machine-learning-force-field
Created 2020-01-25
1,772 commits to master branch, last one about a month ago
janosh
matbench-discovery janosh
21
117
mit
8
An evaluation framework for machine learning models simulating high-throughput materials discovery.
convex-hull machine-learning materials-discovery bayesian-optimization interatomic-potential high-throughput-search
Created 2022-06-20
422 commits to main branch, last one 3 days ago
CompRhys
aviary CompRhys
12
48
mit
3
The Wren sits on its Roost in the Aviary.
wren roost machine-learning material-science materials-discovery
Created 2021-09-28
644 commits to main branch, last one 16 days ago
Asif-Iqbal-Bhatti
High-Entropy-Alloys Asif-Iqbal-Bhatti
11
48
other
2
Generate random alloys and compute various properties
sqs sro vasp mcsqs p4vasp python random-alloys machine-learning materials-science screw-dislocations materials-discovery monte-carlo-simulation
Created 2020-03-21
270 commits to master branch, last one about a month ago
sparks-baird
mat_discover sparks-baird
9
39
mit
1
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
1,538 commits to main branch, last one 4 months ago