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there is no schnetpack_qm9.py in folder. so is the readme outdated?
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Following on from https://github.com/atomistic-machine-learning/schnetpack/issues/60
No Div0 on Nvidia 1080ti
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This is not exactly an issue. I had a hard time to understand the meaning of "cell" and "cell_offset" in a batch generated by a data loader. I did not find out how the two properties were generated. C…
wmmxk updated
5 years ago
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wmmxk updated
5 years ago
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Hey folks,
I'm trying this out with the ROCM version of Pytorch so chances are there's an issue there
```
python3 src/scripts/schnetpack_qm9.py train schnet ./tests/data/test_qm9.db . --split…
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I think the train_embeddings value of `Atomwise` is used incorrectly. When setting the default references in the constructor for `Atomwise`, the value of `freeze` for the embeddings class is equal to …
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https://github.com/atomistic-machine-learning/schnetpack/blob/9caa03c5ca27ab17f02201c4146487c8917521f3/src/schnetpack/md.py#L378
First of all, thank you for the excellent library (nice design patte…
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I talked to @stefanch, and maybe it makes more sense to have the GDML code in the `sgdml` package, and just import it in `schnetpack` and have `sgdml` as a dependency. What do you think about that? If…
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https://github.com/atomistic-machine-learning/schnetpack/blob/9caa03c5ca27ab17f02201c4146487c8917521f3/src/schnetpack/environment.py#L55
There are no functional issues, but I think `ASEEnvironmentP…
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Hi, I was trying to run the hdnn model with my own ase database but it is giving me an error.
`-------------------------------------------------------------------------
KeyError …