15 results found Sort:

lmmentel
awesome-python-chemistry lmmentel
214
1.1k
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
179 commits to master branch, last one about a month ago
mir-group
nequip mir-group
141
647
mit
22
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
1,876 commits to main branch, last one 19 days ago
grimme-lab
xtb grimme-lab
148
595
lgpl-3.0
33
Semiempirical Extended Tight-Binding Program Package
force-field tight-binding quantum-chemistry atomistic-simulations computational-chemistry
Created 2019-09-30
460 commits to main branch, last one 6 days ago
tilde-lab
awesome-materials-informatics tilde-lab
87
388
unknown
16
Curated list of known efforts in materials informatics, i.e. in 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
139 commits to master branch, last one 2 months ago
mir-group
allegro mir-group
46
355
mit
21
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
39 commits to main branch, last one 19 days ago
dftbplus
dftbplus dftbplus
164
335
other
20
DFTB+ general package for performing fast atomistic simulations
dftb tight-binding quantum-mechanics atomistic-simulations density-functional-theory
Created 2017-06-02
5,049 commits to main branch, last one 6 days ago
usnistgov
jarvis usnistgov
124
315
other
26
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/watch?v=2-XHeC8gb...
ai md dft mgi vasp lammps pytorch tensorflow scikit-learn quantum-computing atomistic-simulations materials-informatics
Created 2017-06-22
2,110 commits to master branch, last one 13 days ago
CederGroupHub
chgnet CederGroupHub
67
255
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 16 days ago
pierrehirel
atomsk pierrehirel
75
205
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
425 commits to master branch, last one 4 days ago
crest-lab
crest crest-lab
43
203
lgpl-3.0
10
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
237 commits to master branch, last one 2 days ago
lumol-org
lumol lumol-org
16
190
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 9 months ago
marrink-lab
polyply_1.0 marrink-lab
24
127
apache-2.0
5
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
1,339 commits to master branch, last one about a month 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
andeplane
atomify andeplane
7
53
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
250 commits to main branch, last one 16 days ago
autoatml
autoplex autoatml
8
47
gpl-3.0
4
Code for automated fitting of machine learned interatomic potentials.
mlips ml-potentials atomistic-modelling atomistic-simulations high-throughput-computing atomistic-machine-learning machine-learned-interatomic-potentials
Created 2023-07-26
1,564 commits to main branch, last one a day ago