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Hi. Since I found some of the modeling result of my system will fail to estimate the implied timescale by chance, I back to the demo code with SynaptotagminC2A. But when I ran this example, I also fou…
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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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**Submitting author:** @mekise (Stefano Scali)
**Repository:** https://github.com/quantum-exeter/SpiDy.jl
**Branch with paper.md** (empty if default branch): main
**Version:** v1.0.0
**Editor:** @matt…
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貼吧活動:(請查閱 [SARS-CoV-2 Timeline by 2020.02.21](https://github.com/agorahub/_meta/blob/agoran/theagora/sari/Memorandum_2020-02-21_SARS-CoV-2-Timeline_Nathan.pdf?raw=true), by Nathan :cloud: )
- Colla…
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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…
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**Submitting author:** @pastewka (Lars Pastewka)
**Repository:** https://github.com/libAtoms/matscipy
**Branch with paper.md** (empty if default branch):
**Version:** 0.8.0
**Editor:** @diehlpk
**Rev…
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In schnetpack's QM9 task, the input has the relative position vectors `r_ij` which are used to compute the relative distances `d_ij`.
However, in this repository I see that only the distances are pro…
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SchNetPack v2.0 has a lot of new features. Do you think an upgrade is possible? Would it take very long to do?
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So far, while citing `matscipy` in our papers I had to use a web citation to the repository that always feels a bit _ad-hoc_. Thus I was thinking that it would be nice to have a paper published to be …
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With "general PseudoPoint/SparsePoint kernel class" I mean a class which also accepts features as array and librascal structure manager
Other possible issues about this implementation:
- can we pu…