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Hi,
I a trying to import some modules from the schnetpack while doing a tutorial (from some years ago).
The code is trying to import SimpleEnvironmentProvider from schnetpack.environment, but I am …
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I am getting the following error at the end of the second part of the first tutorial (https://github.com/atomistic-machine-learning/schnetpack/blob/master/examples/tutorials/tutorial_01_preparing_data…
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To allow future comparisons between neural networks we need an interface between SchNetPack and Q|R.
SchNetPack: https://github.com/atomistic-machine-learning/schnetpack
Documentation: https://s…
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Hello author, I noticed in the config file that atom_types are listed as [1, 6, 7, 8, 9]. Does this mean that generation will only involve these five types of atoms? What if I want to use nine differe…
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Contributing to this repository requires the author to request access first (in this same issue). We are new people every week.
While you wait for the approval, maybe you can read the guide about […
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As proposed by this issue, I also encounter the same problem.
https://github.com/atomistic-machine-learning/schnetpack/issues/549
But the issue has already been closed without explanation.
Could …
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Hello,
I am following this https://schnetpack.readthedocs.io/en/latest/tutorials/tutorial_01_preparing_data.html#Preparing-your-own-data and this https://schnetpack.readthedocs.io/en/latest/tutorial…
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**Project details:**
- Project Name: MPContribs
- Github URL: https://github.com/materialsproject/MPContribs
- Category: community-resource
- License: MIT
- Package Managers:
Rat…
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I'm one of the developers of InterpretML. InterpretML is currently listed in the interpretability category, which makes sense and is also our primary focus. Recently though, we have added the abilit…
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**Submitting author:** @AndresRTejedor (Andrés R. Tejedor)
**Repository:** https://github.com/AndresRTejedor/Mold
**Branch with paper.md** (empty if default branch): joss
**Version:** LAMMPS 2023
**Ed…