12 results found Sort:

JuDFTteam
best-of-atomistic-machine-learning JuDFTteam
38
413
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 9 days ago
CederGroupHub
chgnet CederGroupHub
68
260
other
7
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
force-fields charge-transport machine-learning charge-distribution atomistic-simulations graph-neural-networks computational-materials-science
Created 2023-02-24
431 commits to main branch, last one about a month ago
microsoft
mattersim microsoft
14
243
mit
6
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
mlff ai4science ai4materials machine-learning foundation-models materials-science machine-learning-force-field computational-materials-science
Created 2024-09-06
95 commits to main branch, last one 3 days ago
Quantum-Accelerators
quacc Quantum-Accelerators
52
190
bsd-3-clause
5
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
dft hpc python database workflow chemistry high-throughput quantum-chemistry quantum-mechanics computational-materials-science
Created 2021-12-18
2,916 commits to main branch, last one 3 days ago
SMTG-Bham
doped SMTG-Bham
33
149
mit
15
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-frien...
dft vasp doping defects pymatgen ab-initio fermi-level shakenbreak defect-levels point-defects semiconductors transition-levels defect-calculation defect-thermodynamics computational-chemistry defect-formation-energy computational-materials-science
Created 2020-05-19
1,626 commits to main branch, last one 6 months ago
osscar-org
quantum-mechanics osscar-org
31
98
other
3
A collection of interactive notebooks to explain concepts of quantum mechanics and related topics
jupyter band-theory jupyter-notebooks quantum-mechanics molecular-dynamics solid-state-physics interactive-notebooks statistical-mechanics computational-materials-science
Created 2020-04-27
820 commits to master branch, last one 2 months ago
marvel-nccr
quantum-mobile marvel-nccr
32
91
other
10
A Virtual Machine for computational materials science
virtualbox quantum-mobile virtual-machine computational-materials-science
Created 2017-10-09
373 commits to main branch, last one 9 months ago
JaGeo
LobsterPy JaGeo
28
81
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 a day ago
LLNL
ExaCA LLNL
20
57
mit
9
Cellular automata code for alloy nucleation and solidification written with Kokkos
kokkos microstructure cellular-automata additive-manufacturing computational-materials-science
Created 2021-06-04
681 commits to master branch, last one 15 days ago
jan-janssen
LangSim jan-janssen
12
55
bsd-3-clause
6
Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
langchain atomistic-simulations large-language-models computational-materials-science
Created 2024-05-02
185 commits to main branch, last one about a month ago
SMTG-Bham
ThermoParser SMTG-Bham
16
48
agpl-3.0
9
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
tp python physics science plotting chemistry materials matplotlib thermoelectric materials-science computational-chemistry computational-materials-science
Created 2020-07-03
368 commits to master branch, last one a day ago
SMTG-Bham
easyunfold SMTG-Bham
12
45
mit
5
Band structure unfolding made easy!
dft vasp defects disorder ab-initio unfolding symmetry-breaking electronic-structure computational-chemistry band-structure-unfolding computational-materials-science
Created 2022-02-20
247 commits to main branch, last one 15 days ago