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torchmd
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torchmd-net
Training neural network potentials
MIT License
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TorchMD-NET for materials
#193
guillemsimeon
closed
10 months ago
1
Inclusion of MD22 dataset
#192
guillemsimeon
closed
1 year ago
3
[DNM] Make setup.py compile/install Cpp extensions
#191
RaulPPelaez
closed
1 year ago
1
Wandb resume
#190
AntonioMirarchi
closed
1 year ago
0
An option to apply inference-only optimizations
#189
RaulPPelaez
closed
9 months ago
1
Num_nodes parameter is not used anywhere
#188
RaulPPelaez
closed
9 months ago
1
Update README
#187
RaulPPelaez
closed
1 year ago
2
Make TensorNet compatible with TorchScript
#186
RaulPPelaez
closed
1 year ago
14
fix torch tensor warning in spice dataloader
#185
AntonioMirarchi
closed
1 year ago
0
Reported losses don't add up
#184
peastman
closed
1 year ago
4
Loading checkpoint of trained model fails
#183
utkarshp1161
opened
1 year ago
5
Support for float64
#182
RaulPPelaez
closed
1 year ago
1
Double precision
#181
RaulPPelaez
closed
1 year ago
2
TN
#180
guillemsimeon
closed
1 year ago
14
Fix neighbor backward
#179
RaulPPelaez
closed
1 year ago
1
What is embed_files in Custom Dataset
#178
julien-blanchon
closed
1 year ago
3
Cell list Distance module does not support triclinic domains
#177
RaulPPelaez
opened
1 year ago
4
Something about Eq. 9
#176
hhhhzzzzz
closed
9 months ago
3
Update more dependencies
#175
RaulPPelaez
closed
1 year ago
1
Enable the Ace loader to return a conformation index
#174
raimis
closed
1 year ago
0
Updating dependencies
#173
RaulPPelaez
closed
1 year ago
3
Update md17
#172
AntonioMirarchi
closed
1 year ago
3
Where can find the custom type examples?
#171
Eipgen
closed
1 year ago
7
Fix double precision in Distance
#170
RaulPPelaez
closed
1 year ago
0
Adding a cell list neighbor list module
#169
RaulPPelaez
closed
1 year ago
9
Updating torch lightning
#168
RaulPPelaez
closed
1 year ago
1
New calculator
#167
AntonioMirarchi
closed
1 year ago
8
Smooth loss plots
#166
shenoynikhil
closed
1 year ago
6
Add some instructions to install with pytorch 2.0
#165
RaulPPelaez
closed
1 year ago
1
Update SPICE
#164
raimis
closed
1 year ago
3
Training for solids
#163
JonathanSchmidt1
closed
9 months ago
2
Added WandB as an optional logger
#162
J-Fabila
closed
1 year ago
0
Fix deprecated usage of np.int with numpy>1.23
#161
RaulPPelaez
closed
1 year ago
0
No saved model
#160
funihang
closed
1 year ago
4
Created Coulomb prior
#159
peastman
closed
1 year ago
4
Allow datasets to pass extra fields to models
#158
peastman
closed
1 year ago
3
Backward compatibility for old model files
#157
peastman
closed
2 years ago
0
Don't store tensors in init args
#156
peastman
closed
1 year ago
5
Running Inference for a large organic molecule
#155
nishi-acog
closed
2 years ago
11
Loading of pre-trained models fails
#154
mbackenkoehler
closed
2 years ago
8
Don't overwrite logs when resuming training
#153
peastman
opened
2 years ago
3
Error resuming training
#152
peastman
opened
2 years ago
1
Fix a missing argument for isinstance
#151
raimis
closed
2 years ago
0
POC: test D2
#150
raimis
closed
11 months ago
1
Add missing `__all__` attribute to priors
#149
PhilippThoelke
closed
2 years ago
2
Torchmd-net training crashed on Perlmutter GPU
#148
FranklinHu1
closed
2 years ago
2
CUDA version conflicts
#147
mukui123
closed
2 years ago
1
Access SPICE charges
#146
PhilippThoelke
closed
2 years ago
3
An error occurred in setting up the environment
#145
mukui123
closed
2 years ago
4
Clarifications of the method
#144
AlexDuvalinho
closed
9 months ago
1
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