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**Is your feature request related to a problem? Please describe.**
Yes. The current get_adjustments() function in MP2020Compatibility fails to get the correct energy adjustments for compositions with…
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e.g. for Tl (HCP)
(py37) computron-7:~ ajain$ robocrys mp-82
Adding oxidation states...
Tl is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-…
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**Describe the bug**
For a `structure` with decorated atomic charges, I would expect `LammpsData.from_structure(structure, atom_style='charge')` to read the atom charges from the `structure`. Howev…
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### Problem
In the `pymatgen/pymatgen/analysis/bond_valence.py` module in the two functions `calculate_bv_sum `and `calculate_bv_sum_unordered` there is an error in the value of `b` parameter of th…
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```
(py37) computron-7:~ ajain$ robocrys mp-1960
Adding oxidation states...
Li2O is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li(1)1+ …
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I would like to run modnet on a dataset in which I have compositions that have very complex stoichiometries. On example would be `C100H3815Br21I279N2185Pb100`
To reproduce, this could be an example…
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I've been trying to work around what might be a bug in (auto-)matminer. Trying to make predictions for a large dataframe (around 80000 rows) never finishes. I think the culprit might be guessing oxida…
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At the moment MOP is not directly imported into RXNO but only classes of it are imported.
This can lead to inconsitencies, e.g:
- cycloaddition is for example subsumed under cyclisation [in RXNO]…
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### Name
Josh Vita
### Email
vita1@llnl.gov
### Dataset name
liquids_polynomial_MLP
### Authors
Hayato Wakai, Atsuto Seko, Hirosato Izuta, Takayuki Nishiyama, Isao Tanaka
### P…
jvita updated
2 months ago
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### Is there an existing feature request for this?
- [X] I have searched the existing feature requests.
### Are you using the latest Structurize Version?
- [X] I am running the latest **alpha** ver…