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21 Open 39 Closed
21 Open 39 Closed
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Issues list

The total energy of MD simulator is not conserve in NVE ensemble bug Something isn't working
#64 opened Jul 11, 2023 by hghcomphys
Set number of hidden layers separately for each element enhancement New feature or request
#54 opened Feb 13, 2023 by hghcomphys
Prefetching dataset is required to get the better computational performance on GPU invalid This doesn't seem right
#51 opened Feb 5, 2023 by hghcomphys
Unexpected data transfer via PCI when training model on GPU enhancement New feature or request invalid This doesn't seem right
#50 opened Feb 5, 2023 by hghcomphys
1
Dump potential files into the RuNNer/N2P2 format enhancement New feature or request
#49 opened Feb 3, 2023 by hghcomphys
Add benchmarks documentation Improvements or additions to documentation
#47 opened Jan 31, 2023 by hghcomphys
Use nglview to visualize structures in jupyter notebooks enhancement New feature or request
#44 opened Jan 8, 2023 by hghcomphys
Using scipy cKDtree for finding neighbor atoms inside a cutoff radius enhancement New feature or request
#42 opened Jan 3, 2023 by hghcomphys
ACSF scaler seems to give out range values for some scaler types invalid This doesn't seem right
#40 opened Dec 29, 2022 by hghcomphys
add tensorboard writer to the trainer enhancement New feature or request
#38 opened Dec 13, 2022 by hghcomphys
remove jax.jit decorator from small functions/methods enhancement New feature or request
#32 opened Nov 19, 2022 by hghcomphys
Separate structure tensors based on element type enhancement New feature or request
#28 opened Nov 8, 2022 by hghcomphys
Separate differentiation between descriptor and model enhancement New feature or request
#21 opened Oct 12, 2022 by hghcomphys
Read LAMMPS outputs directory into Structure enhancement New feature or request
#14 opened Sep 21, 2022 by hghcomphys
Create a Singularity container image enhancement New feature or request
#10 opened Sep 19, 2022 by hghcomphys
Add download option for examples enhancement New feature or request
#8 opened Sep 19, 2022 by hghcomphys
1
Save training history into file enhancement New feature or request
#7 opened Sep 19, 2022 by hghcomphys
Update ratio for forces and energy in training loop bug Something isn't working enhancement New feature or request
#6 opened Sep 19, 2022 by hghcomphys
Separate force and energy batches in training loop bug Something isn't working enhancement New feature or request
#3 opened Sep 19, 2022 by hghcomphys
Tools to generate RuNNer input.data from LAMMPS outputs enhancement New feature or request
#2 opened Sep 19, 2022 by hghcomphys
Parallel structure loader enhancement New feature or request
#1 opened Sep 19, 2022 by hghcomphys
1
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