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According to the README.md, one can define and set up the various "soft LJ potentials" in a file called `LJsoft_RSQ.table` using the script `setup_ljsoft_potentials.py`. User should be able to modify …
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Hi @dormrod ,
Thanks for this wonderful package! I plan to use it to generate equilateral triangle raft and I was wondering if it is possible to make all edges of equal length by tuning the potenti…
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Hello!
1. the installation instructions include a specific cudatoolkit, but I think the user needs to install cudatoolkit that fits their specific device.
2. Just running the basic Example, I'm gett…
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I have tried the marvelous Embedding Projector in https://projector.tensorflow.org, and I found that UMAP can help me a lot. So I try to use the UMAP Python package，but I can not get the same visualiz…
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Hi QUICK,
I am using api module for getting energy and gradients to calculate frequencies of some species. My molecular specie is containing fragments A and B with different atom numbers. I am tryin…
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A common practice is to do numbering upon stroke order images or animations (screenshot of ongoing animation below).
? I understand that the energy printed in this file will always contain the CPCMX term, …