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Hi, in the README, it says get_data.py can be used to download data, but it seems get_data.py does not exist in this repository. So can you upload the get_data.py?
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I'm making this issue as a way to keep track of papers that might be relevant to implement in microscopium.
New UMAP paper:
https://arxiv.org/abs/1802.03426
They test UMAP on lots of different …
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We need a mechanism that describes to which columns of a dataset a tokenizer applies (e.g., I think that we could use the `identifier` in `meta.yaml` for this).
Then, collect implementations for S…
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Thanks for sharing the code!
According to the [documentation](https://casanovo.readthedocs.io/en/latest/faq.html#training-casanovo), Training Casanovo there would be nine-species benchmark dataset …
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is probably also cheaper than the ensembles I've been trying to build
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The supporting information of American Chemical Society and Royal Society of Chemistry journals are available without a subscription for research use. I'm thinking of writing a scraper that will downl…
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**Describe the bug**
If a system contains an odd number of electrons, xTB will automatically enforce a UHF calculation with one unpaired electron. However, this adjustment occurs without any warning,…
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- [ ] Phonon DOS
- [ ] Phonon Bandstructure
- [ ] F vs T
- [ ] Renormalized Phonon Bandstructure as a function of Temp
- [ ] Grüneisen parameter
- [ ] CTE
- [ ] LTC
- [ ] NAC + LRC correction
- [ ] Wo…
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Summary of request: Add a new organization to ROR
Name of organization: Al Fajr College of Science and Technology*en
Website: https://fajr.edu.sd
Domains: fajr.edu.sd
Link to publications: https…
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Hi,
Thanks for the great wor. I am trying to simulate a pair of KCl ions solvated in the water. And, I am using drude polarizable model for all the entities of my system. I am using a very simila…