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This is to keep record of the cases that failed during compilation of the Slater database so that we can fix them latter on.
FIXME:
- [ ] Compilation of the neutral species of Md, No and Lr fail…
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hi, I am trying to predict band gap of some disordered structures, but i didn't find any examples of that.
I use:
```
cg = CrystalGraphDisordered()
graph = cg.convert(test_structures[i])
model_…
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There are several inconsistencies in the relations used:
- [NAD metabolic process](http://purl.obolibrary.org/obo/GO_0019674) == 'metabolic process' and ('has primary input or output' some NAD) **[…
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Hi!
I have noticed that several known compounds with Boron have been failing charge neutrality checks with smact, upon investigating further it seems that some oxidation states are missing for Boro…
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I was thinking about how one might implement a multivalent charge balancing scheme and wondered whether there was any work in SMACT on adding this and what state that effort might be in.
The canoni…
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The `smact_validity` function added in PR #252 can be used to determine if a composition is "smact valid" i.e. can be charge balanced and the suggested anion is the most electronegative element in the…
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**Description:**
- RDKit Version: 2017.03.3
- Platform: Windows (conda) 64-bit
The SMILES valence model specifies 1 for halides. After this, no hydrogens should be added implicitly.
RD…
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I found that the entry `mp-1181334-GGA+U` for `Cu-Fe-Li-O-Te` chemical system can wrongly pass the mixing process of GGA/GGA+U/R2SCAN scheme. What is weird is that this entry disappears and reappears …
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We coupled the Mutation++ equilibrium solver to a CFD solver. We try to make a calculation for 5 species air, start from free stream conditions, but the solver hangs in the 2nd step when sending the s…
jbvos updated
4 years ago
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- [x] API to retrieve `ComputedEntry`
- [x] API to retrieve `ComputedStructureEntry` for materials
- [ ] Cohesive energies (needs build step?)
This is for the thermo and Pourbaix apps.