13 results found Sort:

lmmentel
awesome-python-chemistry lmmentel
201
1.0k
other
56
A curated list of Python packages related to chemistry
chemistry simulation python-chemistry quantum-chemistry molecular-dynamics atomistic-simulations computational-chemistry
Created 2017-01-30
160 commits to master branch, last one 9 days ago
mir-group
nequip mir-group
123
540
mit
21
NequIP is a code for building E(3)-equivariant interatomic potentials
pytorch force-fields deep-learning drug-discovery machine-learning materials-science molecular-dynamics atomistic-simulations interatomic-potentials computational-chemistry
Created 2021-03-15
1,840 commits to main branch, last one 21 days ago
grimme-lab
xtb grimme-lab
136
535
lgpl-3.0
34
Semiempirical Extended Tight-Binding Program Package
force-field tight-binding quantum-chemistry atomistic-simulations computational-chemistry
Created 2019-09-30
435 commits to main branch, last one 17 days ago
tilde-lab
awesome-materials-informatics tilde-lab
82
346
unknown
17
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
dftbplus
dftbplus dftbplus
161
310
other
21
DFTB+ general package for performing fast atomistic simulations
dftb tight-binding quantum-mechanics atomistic-simulations density-functional-theory
Created 2017-06-02
4,990 commits to main branch, last one a day ago
mir-group
allegro mir-group
43
288
mit
20
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
pytorch force-fields deep-learning drug-discovery machine-learning materials-science molecular-dynamics atomistic-simulations interatomic-potentials computational-chemistry
Created 2022-02-06
38 commits to main branch, last one about a year ago
usnistgov
jarvis usnistgov
118
281
other
27
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
ai md dft mgi vasp lammps pytorch tensorflow scikit-learn quantum-computing atomistic-simulations materials-informatics
Created 2017-06-22
2,105 commits to master branch, last one 27 days ago
CederGroupHub
chgnet CederGroupHub
49
204
other
4
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
394 commits to main branch, last one 12 days ago
pierrehirel
atomsk pierrehirel
73
187
gpl-3.0
18
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
cif gulp vasp ovito lammps siesta atomeye science ab-initio dislocation open-source polycrystal atomic-design cheminformatics crystal-builder file-conversion quantum-espresso materials-science physics-simulation atomistic-simulations
Created 2016-07-07
413 commits to master branch, last one 14 days ago
lumol-org
lumol lumol-org
18
184
bsd-3-clause
13
Universal extensible molecular simulation engine
monte-carlo molecular-dynamics molecular-simulation atomistic-simulations computational-chemistry
Created 2015-05-25
1,007 commits to master branch, last one 3 months ago
crest-lab
crest crest-lab
42
174
lgpl-3.0
11
CREST - A program for the automated exploration of low-energy molecular chemical space.
metadynamics tight-binding atomistic-simulations computational-chemistry conformational-analysis
Created 2020-04-23
138 commits to master branch, last one 25 days ago
marrink-lab
polyply_1.0 marrink-lab
20
113
apache-2.0
6
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
md dna martini polymers carbohydrates hacktoberfest macromolecules coarse-graining atomistic-simulations
Created 2020-04-05
1,282 commits to master branch, last one 14 days ago
andeplane
atomify andeplane
6
43
gpl-3.0
4
Real time molecular dynamics in the browser using LAMMPS
webgl lammps webassembly visualization molecular-dynamics molecular-simulation atomistic-simulations molecular-dynamics-simulation
Created 2021-04-25
200 commits to main branch, last one 12 days ago