pymatgen

Topic	Replies	Views	Activity
Resources related to pymatgen and previous discussions pymatgen In addition to this forum, resources related to pymatgen can be found at: pymatgen.org for official documentation matgenb for example Jupyter notebooks GitHub issues for bug reports and known issues prior to this fo…	1	2628	November 8, 2019
About the pymatgen category pymatgen	0	804	October 30, 2019
How to correctly handle non-stoichiometric compounds using pymatgen? pymatgen	3	18	September 22, 2025
MPStaticSet ends up with `self.structure = None` pymatgen	2	15	August 27, 2025
CrystalNNFingerprint: No Voronoi neighbors found for site - try increasing cutoff. Should I treat as NaNs or average the OK sites? pymatgen howto	0	691	August 5, 2022
High Ehull Values from Custom Relaxed Structures in Pymatgen Phase Diagram pymatgen	3	30	July 28, 2025
Can we build a naotube by Pymatgen? pymatgen	4	54	July 28, 2025
Energy normalization in Grand Potential Interfacial Reactivity pymatgen	0	21	July 19, 2025
Handling Fractional Occupancy in CIF to POSCAR Conversion pymatgen pymatgen	5	749	July 7, 2025
Question About the Function "get_decomp_and_phase_separation_energy" pymatgen	1	33	July 4, 2025
2D Material Superlattice Construction pymatgen pymatgen , howto	5	105	May 23, 2025
Building a slab and interface pymatgen	3	1133	May 20, 2025
Is it Expected for Output Structure to Deviate from FCC Seed Framework When Using Pymatgen SQSTransformation with mcsqs? pymatgen pymatgen	5	45	May 9, 2025
Export "structure" class to .xyz file? pymatgen howto	2	104	April 29, 2025
Pseudopotential install broken? pymatgen	4	196	April 6, 2025
MaterialsProject 2020 Compatibility was implicitly changed from v2024.7.18 pymatgen	2	75	April 4, 2025
Slab generation for organic molecules pymatgen	0	32	March 18, 2025
How to add calculated partial atomic charges into a cif file pymatgen pymatgen	0	43	March 18, 2025
Xdatcar error when reading XDATCAR, "could not convert string to float" pymatgen	7	43	March 14, 2025
API doped pymatgen	1	37	March 13, 2025
Convex Hull and Delithiation Phase Stability pymatgen pymatgen , howto , materials-project	2	90	March 7, 2025
Question about selecting slabs with specific Miller indices in Pymatgen pymatgen	0	39	January 28, 2025
An error occurred using SubstrateAnalyzer Class pymatgen pymatgen , error	1	44	January 11, 2025
Minimum bond lengths when using the 'Custom Bonds' algorithm in Crystal Toolkit / CutOffDictNN in Pymatgen pymatgen	0	18	January 2, 2025
How to use Pymatgen to draw a band structure projection diagram based on the number of atoms? pymatgen	5	198	December 24, 2024
Rotaion of cluster molecule in lattice? pymatgen	1	325	December 23, 2024
How redefine the lattice orientation by pymatgen? pymatgen pymatgen	2	42	December 14, 2024
Pymatgen-analysis-defects.utils package and get_ipr_in_window pymatgen	1	45	December 14, 2024
Blank output in Jupyter produced by Crystal Toolkit pymatgen	0	30	December 5, 2024
Generate equivalent positions like it appears in vesta pymatgen howto	1	49	November 18, 2024

Resources related to pymatgen and previous discussions

In addition to this forum, resources related to pymatgen can be found at: pymatgen.org for official documentation matgenb for example Jupyter notebooks GitHub issues for bug reports and known issues prior to this fo…