AIQM

Open Consortium for AI in Quantum Chemistry

Pinned Repositories

aimnet
Atoms In Molecules Neural Network Potential
Language:Python101 10 427
ani-model-zoo
2 5 12
ANI1x_datasets
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
Language:HTML61 5 75
EHM-ML
1 7 00
nnp
Common tools for PyTorch based neural network potentials
Language:Python4 6 01
nnp-test-docs
Tesing docs for nnp
0 5 00
Scripts_for_ani2x_jtct_paper
Scripts to generate the results from the ANI-2x paper.
Language:Jupyter Notebook2 7 21
torchani
Accurate Neural Network Potential on PyTorch
Language:Python478 30 171130
torchani-test-docs
This is a testing repository for CI scripts of torchani
0 4 00

AIQM's Repositories

aiqm/torchani
Accurate Neural Network Potential on PyTorch
Language:Python478 30 171130
aiqm/aimnet
Atoms In Molecules Neural Network Potential
Language:Python101 10 427
aiqm/ANI1x_datasets
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
Language:HTML61 5 75
aiqm/nnp
Common tools for PyTorch based neural network potentials
Language:Python4 6 01
aiqm/ani-model-zoo
2 5 12
aiqm/Scripts_for_ani2x_jtct_paper
Scripts to generate the results from the ANI-2x paper.
Language:Jupyter Notebook2 7 21
aiqm/EHM-ML
1 7 00
aiqm/nnp-test-docs
Tesing docs for nnp
0 5 00
aiqm/torchani-test-docs
This is a testing repository for CI scripts of torchani
0 4 00