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	2559	November 8, 2019
About the pymatgen category pymatgen	0	796	October 30, 2019
An error occurred using SubstrateAnalyzer Class pymatgen pymatgen , error	1	21	January 11, 2025
Minimum bond lengths when using the 'Custom Bonds' algorithm in Crystal Toolkit / CutOffDictNN in Pymatgen pymatgen	0	7	January 2, 2025
How to use Pymatgen to draw a band structure projection diagram based on the number of atoms? pymatgen	5	25	December 24, 2024
Rotaion of cluster molecule in lattice? pymatgen	1	311	December 23, 2024
How redefine the lattice orientation by pymatgen? pymatgen pymatgen	2	21	December 14, 2024
Pymatgen-analysis-defects.utils package and get_ipr_in_window pymatgen	1	13	December 14, 2024
Handling Fractional Occupancy in CIF to POSCAR Conversion pymatgen pymatgen	3	484	December 12, 2024
Blank output in Jupyter produced by Crystal Toolkit pymatgen	0	5	December 5, 2024
Generate equivalent positions like it appears in vesta pymatgen howto	1	18	November 18, 2024
Help with switching axes pymatgen	2	892	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	15	November 4, 2024
Ehull of layered oxides pymatgen pymatgen	1	10	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	19	October 30, 2024
Grain Boundary generation in LiNiO2 R3m structure along [-1-120] axis pymatgen-diffusion	0	10	October 18, 2024
Different surface structures from pymatgen and ASE pymatgen ase , pymatgen , howto	0	55	October 13, 2024
Pourbaix Diagram -Tempurature Adjustment pymatgen howto	2	86	October 11, 2024
Pymatgen writing strucutre with calculated anisotropic displacement parameters pymatgen	0	18	September 26, 2024
Triclinic unit cell to cubic unit cell transformation pymatgen howto , pymatgen	2	123	September 19, 2024
CPU and GPU performance in VASP compilation pymatgen	2	178	September 19, 2024
Regarding band gap for different spin pymatgen	0	5	September 18, 2024
Value Error: Buffer dtype mismatch, expected 'cost int64_t' but got 'long' pymatgen	0	113	September 18, 2024
How we project trigonal unit cell to specific plane [210] in hexagonal structure pymatgen	0	7	September 10, 2024
How can I know if an entry from the mp-api is stable around room temperature? pymatgen howto , materials-project	2	29	September 10, 2024
Regarding Band gap from DOSCAR or Vasprun.xml pymatgen	5	74	September 8, 2024
How can you get_ieee_rotation without calculating the piezoelectric constants? pymatgen materials-project	0	14	September 7, 2024
The dos is not match with the band pymatgen	0	7	September 7, 2024
Ni Pourbaix Diagrams Inconsistent with Literature pymatgen	1	68	August 31, 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…