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	2582	November 8, 2019
About the pymatgen category pymatgen	0	800	October 30, 2019
Slab generation for organic molecules pymatgen	0	12	March 18, 2025
How to add calculated partial atomic charges into a cif file pymatgen pymatgen	0	11	March 18, 2025
Question About the Function "get_decomp_and_phase_separation_energy" pymatgen	0	10	March 17, 2025
Xdatcar error when reading XDATCAR, "could not convert string to float" pymatgen	7	14	March 14, 2025
API doped pymatgen	1	15	March 13, 2025
Convex Hull and Delithiation Phase Stability pymatgen pymatgen , howto , materials-project	2	24	March 7, 2025
Question about selecting slabs with specific Miller indices in Pymatgen pymatgen	0	28	January 28, 2025
An error occurred using SubstrateAnalyzer Class pymatgen pymatgen , error	1	32	January 11, 2025
Minimum bond lengths when using the 'Custom Bonds' algorithm in Crystal Toolkit / CutOffDictNN in Pymatgen pymatgen	0	9	January 2, 2025
How to use Pymatgen to draw a band structure projection diagram based on the number of atoms? pymatgen	5	49	December 24, 2024
Rotaion of cluster molecule in lattice? pymatgen	1	316	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	19	December 14, 2024
Handling Fractional Occupancy in CIF to POSCAR Conversion pymatgen pymatgen	3	553	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	25	November 18, 2024
Help with switching axes pymatgen	2	936	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	17	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	23	October 30, 2024
Grain Boundary generation in LiNiO2 R3m structure along [-1-120] axis pymatgen-diffusion	0	16	October 18, 2024
Different surface structures from pymatgen and ASE pymatgen ase , pymatgen , howto	0	84	October 13, 2024
Pourbaix Diagram -Tempurature Adjustment pymatgen howto	2	91	October 11, 2024
Pymatgen writing strucutre with calculated anisotropic displacement parameters pymatgen	0	21	September 26, 2024
Triclinic unit cell to cubic unit cell transformation pymatgen howto , pymatgen	2	130	September 19, 2024
CPU and GPU performance in VASP compilation pymatgen	2	291	September 19, 2024
Regarding band gap for different spin pymatgen	0	6	September 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…