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	2715	November 8, 2019
About the pymatgen category pymatgen	0	838	October 30, 2019
[ANN] Enumlib.jl: a Julia reimplementation of enumlib, with drop-in enum.x, polya.x and makestr.x pymatgen	0	15	September 15, 2026
Question about importing Composition in pymatgen 2026.5.4 pymatgen	2	81	July 15, 2026
Structure.site_properties['magmom'] returns KeyError pymatgen bug-report , error , pymatgen	0	41	June 22, 2026
Single-surface vs symmetric double-surface adsorption for DFT slab calculations pymatgen	0	51	May 11, 2026
Vxc potential pymatgen pymatgen	0	24	April 17, 2026
Is there a paper about StructureMatcher? pymatgen	2	120	February 22, 2026
Difference in stoichiometry when using symmetrize=True vs False in SlabGenerator pymatgen	5	134	January 11, 2026
Blank output in Jupyter produced by Crystal Toolkit pymatgen	2	110	January 9, 2026
Plotting spectra using Xmu (limited Python experience) pymatgen	0	52	November 10, 2025
Build interfaces only with the lowest match area? pymatgen pymatgen	1	45	February 4, 2026
Questions regarding the legacy pymatgen.analysis.gb module and interface/grain boundary building pymatgen	0	80	October 21, 2025
How to correctly handle non-stoichiometric compounds using pymatgen? pymatgen	3	96	September 22, 2025
MPStaticSet ends up with `self.structure = None` pymatgen	2	68	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	709	August 5, 2022
High Ehull Values from Custom Relaxed Structures in Pymatgen Phase Diagram pymatgen	3	113	July 28, 2025
Can we build a naotube by Pymatgen? pymatgen	4	131	July 28, 2025
Energy normalization in Grand Potential Interfacial Reactivity pymatgen	0	42	July 19, 2025
Handling Fractional Occupancy in CIF to POSCAR Conversion pymatgen pymatgen	5	1041	July 7, 2025
Question About the Function "get_decomp_and_phase_separation_energy" pymatgen	1	75	July 4, 2025
2D Material Superlattice Construction pymatgen pymatgen , howto	5	271	May 23, 2025
Building a slab and interface pymatgen	3	1325	May 20, 2025
Is it Expected for Output Structure to Deviate from FCC Seed Framework When Using Pymatgen SQSTransformation with mcsqs? pymatgen pymatgen	5	133	May 9, 2025
Export "structure" class to .xyz file? pymatgen howto	2	222	April 29, 2025
Pseudopotential install broken? pymatgen	4	314	April 6, 2025
MaterialsProject 2020 Compatibility was implicitly changed from v2024.7.18 pymatgen	2	170	April 4, 2025
Slab generation for organic molecules pymatgen	0	61	March 18, 2025
How to add calculated partial atomic charges into a cif file pymatgen pymatgen	0	85	March 18, 2025
Xdatcar error when reading XDATCAR, "could not convert string to float" pymatgen	7	146	March 14, 2025

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…