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Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Pro...
#### Problem For molecular dynamics simulation and machine learning data generation of random structures, one might desire to have a routine that transforms a given disordered structure $S$ to a...
See https://github.com/materialsproject/foundation/pull/3#issuecomment-1544290657 and surrounding discussion for motivation.
Hi! Firstly, thanks to the developers for the recent addition of the `pymatgen.io.vasp.optics` module, this is very very useful! 🙌 For large k-point meshes or large numbers of electronic bands,...
I found that the entry `mp-1181334-GGA+U` for `Cu-Fe-Li-O-Te` chemical system can disappear and reappear in the processed entries result occasionally, when the GGA/GGA+U/R2SCAN scheme correction was conducted multiple times. The...
#### Description I'm trying to reproduce the structure of [LLZO on materials project](https://next-gen.materialsproject.org/materials/mp-942733?chemsys=La-Li-O-Zr) using `pymatgen.core.Structure.from_spacegroup()` and it looks like the La wychoff coordinates give the incorrect multiplicity. I'm getting a...
@janosh @munrojm I am not sure the issue is pymatgen related or emmet-related. The following code fails as the BandstructureSymmline cannot be converted to a serializable json.... ```Python from mp_api.client...
Error arose when enumerating magnetic structures, related to #3006 . When saving the enumerated structures, cif files are very different from the actual Structure objects generated by MagneticStructureEnumerator. Writing to...
When making an instance of MagneticStructureEnumerator, there is an error with the SpacegroupAnalyzer in determining space group number of structures enumerated using EnumerateStructureTransformation. I used the following code. Also attached...
https://github.com/materialsproject/pymatgen/blob/82f108a3cba5f12b88b95fecb4e3b775ca9de6c6/pymatgen/core/tensors.py#L460 For the structure below, an error occurs when attempting to create the IEEE rotation matrix. I believe it is due to this structure, which is identified as monoclinic by...
#### Description Hi developers, I am very curious about the method of analyzing the space group of the given crystal structure you have achieved. But when I tried to read...
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Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Pro...