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	2595	November 8, 2019
About the pymatgen category pymatgen	0	800	October 30, 2019
2D Material Superlattice Construction pymatgen pymatgen , howto	0	4	May 9, 2025
Is it Expected for Output Structure to Deviate from FCC Seed Framework When Using Pymatgen SQSTransformation with mcsqs? pymatgen pymatgen	5	6	May 9, 2025
Export "structure" class to .xyz file? pymatgen howto	2	9	April 29, 2025
Pseudopotential install broken? pymatgen	4	126	April 6, 2025
MaterialsProject 2020 Compatibility was implicitly changed from v2024.7.18 pymatgen	2	29	April 4, 2025
Slab generation for organic molecules pymatgen	0	17	March 18, 2025
How to add calculated partial atomic charges into a cif file pymatgen pymatgen	0	16	March 18, 2025
Question About the Function "get_decomp_and_phase_separation_energy" pymatgen	0	11	March 17, 2025
Xdatcar error when reading XDATCAR, "could not convert string to float" pymatgen	7	16	March 14, 2025
API doped pymatgen	1	18	March 13, 2025
Convex Hull and Delithiation Phase Stability pymatgen pymatgen , howto , materials-project	2	30	March 7, 2025
Question about selecting slabs with specific Miller indices in Pymatgen pymatgen	0	31	January 28, 2025
An error occurred using SubstrateAnalyzer Class pymatgen pymatgen , error	1	33	January 11, 2025
Minimum bond lengths when using the 'Custom Bonds' algorithm in Crystal Toolkit / CutOffDictNN in Pymatgen pymatgen	0	10	January 2, 2025
How to use Pymatgen to draw a band structure projection diagram based on the number of atoms? pymatgen	5	74	December 24, 2024
Rotaion of cluster molecule in lattice? pymatgen	1	317	December 23, 2024
How redefine the lattice orientation by pymatgen? pymatgen pymatgen	2	28	December 14, 2024
Pymatgen-analysis-defects.utils package and get_ipr_in_window pymatgen	1	22	December 14, 2024
Handling Fractional Occupancy in CIF to POSCAR Conversion pymatgen pymatgen	3	585	December 12, 2024
Blank output in Jupyter produced by Crystal Toolkit pymatgen	0	10	December 5, 2024
Generate equivalent positions like it appears in vesta pymatgen howto	1	26	November 18, 2024
Help with switching axes pymatgen	2	949	November 18, 2024
Highlight entry in the pdplotter pymatgen	0	7	November 8, 2024
Issue i'm facing in installlation doped POTCAR files in Windows pymatgen	3	19	November 4, 2024
Ehull of layered oxides pymatgen pymatgen	1	13	November 3, 2024
Transform the elastic tensor for the primitive cell of Si to the corresponding elastic tensor in the conventional cell pymatgen pymatgen	1	25	October 30, 2024
Grain Boundary generation in LiNiO2 R3m structure along [-1-120] axis pymatgen-diffusion	0	20	October 18, 2024
Different surface structures from pymatgen and ASE pymatgen ase , pymatgen , howto	0	94	October 13, 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…