Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
awesome-ml_iap
Awesome Machine Learning Interatomic Potentials
https://github.com/LiuGaoyong/awesome-ml_iap
Last synced: 4 days ago
JSON representation
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Software
- DeepChem - Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology.
- SchNetPack
- TorchANI
- AmpTorch - learning Package.
- KLIFF - based Learning-Integrated Fitting Framework.
- NequIP - source code for building E(3)-equivariant interatomic potentials.
- OpenChem
- PyXtal FF
- REANN - based end-to-end multi-functional Deep Neural Network Package for Molecular, Reactive and Periodic Systems.
- ML4Chem
- SpookyNet - 021-27504-0).
- megnet
- TensorMol
- n2p2
- TurboGAP
- MLatom
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Other
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See Also
- awesome-python-chemistry
- awesome-small-molecule-ml - molecule drug discovery.
- awesome-pytorch-list
- awesome-cheminformatics
Programming Languages
Categories
Sub Categories
Keywords
machine-learning
9
deep-learning
7
drug-discovery
4
chemistry
4
materials-science
4
quantum-chemistry
4
molecular-dynamics
4
neural-network
4
pytorch
3
awesome
3
computational-chemistry
3
awesome-list
3
simulation
2
atomistic-simulations
2
interatomic-potentials
2
bioinformatics
2
cheminformatics
2
molecular-simulation
2
force-field
2
tensorflow
2
computational-biology
1
deep-neural-networks
1
drug-design
1
graph-convolutional-networks
1
predictive-modeling
1
qsar
1
force-fields
1
kim
1
fitting
1
quantum-mechanics
1
condensed-matter
1
biology
1
utility-library
1
tutorials
1
pytorch-tutorials
1
pytorch-model
1
python
1
probabilistic-programming
1
papers
1
nlp-library
1
nlp
1
natural-language-processing
1
facebook
1
data-science
1
cv
1
computer-vision
1
python-chemistry
1
graph-neural-networks
1
monte-carlo
1
molecules
1