10 results found Sort:

atomistic-machine-learning
schnetpack atomistic-machine-learning
223
833
other
30
SchNetPack - Deep Neural Networks for Atomistic Systems
neural-network condensed-matter machine-learning quantum-chemistry molecular-dynamics
Created 2018-09-03
1,724 commits to master branch, last one 5 days ago
hackingmaterials
matminer hackingmaterials
196
514
other
25
Data mining for materials science
matminer data-mining condensed-matter machine-learning materials-science
Created 2015-09-24
4,174 commits to main branch, last one 5 months ago
JuDFTteam
best-of-atomistic-machine-learning JuDFTteam
41
453
cc-by-sa-4.0
12
🏆 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
424 commits to main branch, last one 3 days ago
topocm
topocm_content topocm
146
293
other
29
Course on topology in condensed matter
kwant python topology educational condensed-matter
Created 2015-01-29
1,540 commits to master branch, last one 10 days ago
quanshengwu
wannier_tools quanshengwu
142
274
gpl-3.0
23
WannierTools: An open-source software package for novel topological materials. Full documentation:
physics wannier90 nodal-line wilson-loop landau-level surface-state tight-binding band-unfolding weyl-semimetal dirac-semimetal condensed-matter magnetoersistance topological-numbers topological-insulator topological-materials wannier-charge-center topological-surface-states
Created 2015-01-29
634 commits to master branch, last one about a month ago
zerothi
sisl zerothi
61
203
mpl-2.0
16
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
dft gulp negf vasp bigdft siesta physics tbtrans geometry graphene wannier90 transiesta solid-state tight-binding condensed-matter solid-state-physics density-functional-theory
Created 2015-06-30
5,032 commits to main branch, last one 20 hours ago
dean0x7d
pybinding dean0x7d
70
192
bsd-2-clause
13
Scientific Python package for tight-binding calculations in solid state physics
tight-binding band-structure condensed-matter quantum-mechanics solid-state-physics scientific-computing
Created 2015-02-21
774 commits to master branch, last one 4 years ago
materialsproject
matbench materialsproject
51
145
mit
6
Matbench: Benchmarks for materials science property prediction
physics benchmark chemistry data-science condensed-matter machine-learning materials-science machine-learning-algorithms
Created 2021-02-24
772 commits to main branch, last one about a year ago
kwant-project
kwant kwant-project
24
94
other
4
Mirror of the Kwant project https://gitlab.kwant-project.org/kwant/kwant
physics condensed-matter quantum-transport scientific-computing
Created 2015-10-20
1,752 commits to main branch, last one 8 months ago
fjosw
pyerrors fjosw
15
43
mit
10
Error propagation and statistical analysis for Monte Carlo simulations in lattice QCD and statistical mechanics using autograd.
qcd python physics autograd correlation lattice-qcd monte-carlo markov-chain data-analysis autocorrelation condensed-matter particle-physics error-propagation lattice-field-theory lattice-gauge-theory statistical-analysis statistical-mechanics automatic-differentiation
Created 2020-10-13
1,429 commits to develop branch, last one 9 days ago