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	2659	November 8, 2019
About the pymatgen category pymatgen	0	813	October 30, 2019
Difference in stoichiometry when using symmetrize=True vs False in SlabGenerator pymatgen	5	58	January 11, 2026
Blank output in Jupyter produced by Crystal Toolkit pymatgen	2	54	January 9, 2026
Plotting spectra using Xmu (limited Python experience) pymatgen	0	18	November 10, 2025
Build interfaces only with the lowest match area? pymatgen pymatgen	0	21	November 6, 2025
Questions regarding the legacy pymatgen.analysis.gb module and interface/grain boundary building pymatgen	0	26	October 21, 2025
How to correctly handle non-stoichiometric compounds using pymatgen? pymatgen	3	33	September 22, 2025
MPStaticSet ends up with `self.structure = None` pymatgen	2	26	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	697	August 5, 2022
High Ehull Values from Custom Relaxed Structures in Pymatgen Phase Diagram pymatgen	3	56	July 28, 2025
Can we build a naotube by Pymatgen? pymatgen	4	78	July 28, 2025
Energy normalization in Grand Potential Interfacial Reactivity pymatgen	0	30	July 19, 2025
Handling Fractional Occupancy in CIF to POSCAR Conversion pymatgen pymatgen	5	835	July 7, 2025
Question About the Function "get_decomp_and_phase_separation_energy" pymatgen	1	53	July 4, 2025
2D Material Superlattice Construction pymatgen pymatgen , howto	5	161	May 23, 2025
Building a slab and interface pymatgen	3	1197	May 20, 2025
Is it Expected for Output Structure to Deviate from FCC Seed Framework When Using Pymatgen SQSTransformation with mcsqs? pymatgen pymatgen	5	84	May 9, 2025
Export "structure" class to .xyz file? pymatgen howto	2	146	April 29, 2025
Pseudopotential install broken? pymatgen	4	233	April 6, 2025
MaterialsProject 2020 Compatibility was implicitly changed from v2024.7.18 pymatgen	2	116	April 4, 2025
Slab generation for organic molecules pymatgen	0	44	March 18, 2025
How to add calculated partial atomic charges into a cif file pymatgen pymatgen	0	58	March 18, 2025
Xdatcar error when reading XDATCAR, "could not convert string to float" pymatgen	7	79	March 14, 2025
API doped pymatgen	1	49	March 13, 2025
Convex Hull and Delithiation Phase Stability pymatgen pymatgen , howto , materials-project	2	115	March 7, 2025
Question about selecting slabs with specific Miller indices in Pymatgen pymatgen	0	47	January 28, 2025
An error occurred using SubstrateAnalyzer Class pymatgen pymatgen , error	1	61	January 11, 2025
Minimum bond lengths when using the 'Custom Bonds' algorithm in Crystal Toolkit / CutOffDictNN in Pymatgen pymatgen	0	24	January 2, 2025
How to use Pymatgen to draw a band structure projection diagram based on the number of atoms? pymatgen	5	260	December 24, 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…