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aiqm
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torchani
Accurate Neural Network Potential on PyTorch
https://aiqm.github.io/torchani/
MIT License
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Recommended methods for solvation and dispersion correction?
#504
atom-moyer
closed
3 years ago
1
self atomic energies order is changed by energy_shifter
#503
muammar
closed
3 years ago
2
Specify dtype for species
#502
zasdfgbnm
closed
4 years ago
0
DO NOT MERGE
#501
farhadrgh
closed
4 years ago
0
Include model parameter placeholders in site-packages
#500
farhadrgh
closed
4 years ago
13
specify path to ANI2x parameter location
#499
mhellstr
closed
4 years ago
1
Provide better error message when the dataset is empty
#498
zasdfgbnm
closed
3 years ago
1
some questions about the system
#497
hjh19970102
closed
3 years ago
4
Kill python 2.7 style super
#496
zasdfgbnm
closed
4 years ago
0
Tests cleanup
#495
IgnacioJPickering
closed
4 years ago
0
TorchANI paper is online!
#494
farhadrgh
closed
4 years ago
0
Fix gradcheck test
#493
IgnacioJPickering
closed
4 years ago
0
Remove deprecated nonzero calls [WIP]
#492
IgnacioJPickering
closed
2 years ago
4
README for resources
#491
farhadrgh
closed
4 years ago
1
Update CODEOWNERS
#490
zasdfgbnm
closed
4 years ago
0
Add possibility to use custom padding (address issue #458)
#489
IgnacioJPickering
closed
4 years ago
0
Add new test with hardcoded saes (address issue #485)
#488
IgnacioJPickering
closed
4 years ago
0
Cleanup tests
#487
IgnacioJPickering
closed
4 years ago
0
Update requirements
#486
IgnacioJPickering
closed
4 years ago
0
Create a test for SAE calculations
#485
farhadrgh
closed
4 years ago
0
Update model URL
#484
zasdfgbnm
closed
4 years ago
3
Document data
#483
IgnacioJPickering
closed
4 years ago
0
Fix subtract energies
#482
IgnacioJPickering
closed
4 years ago
7
Download Built-in model parameters from ASE_ANI
#481
farhadrgh
closed
4 years ago
20
Ani 2x
#480
cdever01
closed
4 years ago
6
Make input more clear in example
#479
IgnacioJPickering
closed
4 years ago
0
fix typo
#478
IgnacioJPickering
closed
4 years ago
0
I think these functions don't require grad at all [WIP]
#477
IgnacioJPickering
closed
4 years ago
1
Allow easily loading individual models
#476
IgnacioJPickering
closed
4 years ago
1
Empty list is a useless function
#475
IgnacioJPickering
closed
4 years ago
3
Refactor builtinnet
#474
IgnacioJPickering
closed
4 years ago
3
Add a function to recast all buffer tensors
#473
IgnacioJPickering
closed
4 years ago
0
DO NOT MERGE
#472
zasdfgbnm
closed
4 years ago
0
Remove workaround for TorchScript bug on torch.unique_consecutive
#471
zasdfgbnm
closed
4 years ago
2
Add explicit casts for C++ [WIP]
#470
IgnacioJPickering
closed
4 years ago
0
Add warning to training setup
#469
zasdfgbnm
closed
4 years ago
2
Memory consumption on CPU
#468
wiederm
closed
4 years ago
4
An error with nnp_traing.py
#467
hjh19970102
closed
4 years ago
9
fix flake8
#466
zasdfgbnm
closed
4 years ago
0
Include TorchANI preprint
#465
farhadrgh
closed
4 years ago
0
Change AdamW from TorchANI to PyTorch
#464
RMeli
closed
4 years ago
1
Avoid loading/padding forces when not needed
#463
farhadrgh
closed
4 years ago
1
SpeciesConverter returns species on same device as input
#462
RMeli
closed
4 years ago
0
SpeciesConverter returns species on CPU
#461
RMeli
closed
4 years ago
1
Reduce user inputs for training custom models
#460
farhadrgh
closed
4 years ago
0
Caching and data set partitioning taking too long
#459
muammar
closed
4 years ago
1
PADDING is hardcoded in data/__init__.py
#458
plin1112
closed
4 years ago
2
AttributeError: module 'torchani' has no attribute 'data'
#457
gelzinyte
closed
4 years ago
1
Fix order of SAEs in subtract_self_energies transform
#456
farhadrgh
closed
4 years ago
0
Fix order of transformations in data loader
#455
farhadrgh
closed
4 years ago
0
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