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Hi
I noticed that GAP predicted errors are provided in some papers, such as PHYS. REV. X8,041048 (2018). I am interested in this concept which seems not existed in neural network potential. Can I get…
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```cm.fit_transform([[['Br'], [[0, 0, 0]]]])```
=>
```KeyError: 'Br'```
I guess there's a lookup table for charges somewhere, and Br and potentially other atoms are missing from it?
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# Daily standup in June
I use this template
https://www.range.co/blog/complete-guide-daily-standup-meeting-agenda
## 6/2
### Yesterday
- setup local environment
- I try to use a docker, …
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When two lines have the same "title" AND "year" AND "authors" keep only one (the first? the most complete?)
Below the three key in ISI and SCOPUS:
- title --> ISI = TI / Scopus = Title
- year -->…
tommv updated
4 years ago
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I would like to fit with GAP the PES of molecules using SOAP. As a test, I am using a glycine molecule (500 training points).
So far, I get high Mean Absolute Errors on the training set (the errors a…
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The following sequence of calls throws an exception:
```
paging = LinkedData::Models::Class.in(self).include(:unmapped).aggregate(:count, :children).page(page, size)
results = paging.page(1, size).…
mdorf updated
4 years ago
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**Submitting author:** @TomKellyGenetics (S. Thomas Kelly)
**Repository:** https://github.com/TomKellyGenetics/graphsim
**Version:** v1.0.0-joss
**Editor:** @majensen
**Reviewer:** @rcannood, @corybru…
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At GOC 2019b in Berkeley, we briefly discussed providing these kinds of reactions with either more specific types, e.g. something along the lines of 'protein complex disassembly' for dissociation and,…
goodb updated
4 years ago
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Under certain WAM conditions, WAM-IPE coupled run produces strange feature in O+ density, velocity, and eventually molecular ions also become NaNs. To debug this issue, we will run the model with time…
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**Submitting author:** @TomKellyGenetics (S. Thomas Kelly)
**Repository:** https://github.com/TomKellyGenetics/graphsim
**Version:** 0.1.2
**Editor:** @majensen
**Reviewers:** @rcannood, @corybrunson
…