9 results found Sort:

atomistic-machine-learning
schnetpack atomistic-machine-learning
210
745
other
32
SchNetPack - Deep Neural Networks for Atomistic Systems
neural-network condensed-matter machine-learning quantum-chemistry molecular-dynamics
Created 2018-09-03
1,661 commits to master branch, last one 9 days ago
hackingmaterials
matminer hackingmaterials
186
443
other
29
Data mining for materials science
matminer data-mining condensed-matter machine-learning materials-science
Created 2015-09-24
4,156 commits to main branch, last one about a month ago
topocm
topocm_content topocm
146
269
other
30
Course on topology in condensed matter
kwant python topology educational condensed-matter
Created 2015-01-29
1,539 commits to master branch, last one 5 months ago
JuDFTteam
best-of-atomistic-machine-learning JuDFTteam
19
266
cc-by-sa-4.0
4
🏆 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
283 commits to main branch, last one a day ago
quanshengwu
wannier_tools quanshengwu
145
249
gpl-3.0
24
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
617 commits to master branch, last one 2 days ago
dean0x7d
pybinding dean0x7d
68
184
bsd-2-clause
15
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 3 years ago
zerothi
sisl zerothi
57
174
mpl-2.0
17
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
4,754 commits to main branch, last one 23 hours ago
materialsproject
matbench materialsproject
43
100
mit
8
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 5 months ago
kwant-project
kwant kwant-project
22
85
other
5
Mirror of the Kwant project https://gitlab.kwant-project.org/kwant/kwant
physics condensed-matter quantum-transport scientific-computing
Created 2015-10-20
1,814 commits to master branch, last one about a year ago