|
Rotaion of cluster molecule in lattice?
|
|
1
|
331
|
December 23, 2024
|
|
How redefine the lattice orientation by pymatgen?
|
|
2
|
46
|
December 14, 2024
|
|
Pymatgen-analysis-defects.utils package and get_ipr_in_window
|
|
1
|
48
|
December 14, 2024
|
|
Generate equivalent positions like it appears in vesta
|
|
1
|
60
|
November 18, 2024
|
|
Help with switching axes
|
|
2
|
1036
|
November 18, 2024
|
|
Highlight entry in the pdplotter
|
|
0
|
18
|
November 8, 2024
|
|
Issue i'm facing in installlation doped POTCAR files in Windows
|
|
3
|
36
|
November 4, 2024
|
|
Ehull of layered oxides
|
|
1
|
32
|
November 3, 2024
|
|
Transform the elastic tensor for the primitive cell of Si to the corresponding elastic tensor in the conventional cell
|
|
1
|
36
|
October 30, 2024
|
|
Grain Boundary generation in LiNiO2 R3m structure along [-1-120] axis
|
|
0
|
40
|
October 18, 2024
|
|
Different surface structures from pymatgen and ASE
|
|
0
|
141
|
October 13, 2024
|
|
Pourbaix Diagram -Tempurature Adjustment
|
|
2
|
117
|
October 11, 2024
|
|
Pymatgen writing strucutre with calculated anisotropic displacement parameters
|
|
0
|
41
|
September 26, 2024
|
|
Triclinic unit cell to cubic unit cell transformation
|
|
2
|
165
|
September 19, 2024
|
|
CPU and GPU performance in VASP compilation
|
|
2
|
590
|
September 19, 2024
|
|
Regarding band gap for different spin
|
|
0
|
16
|
September 18, 2024
|
|
Value Error: Buffer dtype mismatch, expected 'cost int64_t' but got 'long'
|
|
0
|
208
|
September 18, 2024
|
|
How we project trigonal unit cell to specific plane [210] in hexagonal structure
|
|
0
|
16
|
September 10, 2024
|
|
How can I know if an entry from the mp-api is stable around room temperature?
|
|
2
|
48
|
September 10, 2024
|
|
Regarding Band gap from DOSCAR or Vasprun.xml
|
|
5
|
228
|
September 8, 2024
|
|
How can you get_ieee_rotation without calculating the piezoelectric constants?
|
|
0
|
30
|
September 7, 2024
|
|
The dos is not match with the band
|
|
0
|
22
|
September 7, 2024
|
|
Ni Pourbaix Diagrams Inconsistent with Literature
|
|
1
|
288
|
August 31, 2024
|
|
How to increase the Li content in candidate materials
|
|
0
|
24
|
August 31, 2024
|
|
Problem with finding band structures of the crystal
|
|
0
|
70
|
August 28, 2024
|
|
Qull wide merge error
|
|
0
|
67
|
August 26, 2024
|
|
Do I need to divide the numpy array myself in order to obtain the charge density in units 1/Å^3?
|
|
2
|
54
|
August 20, 2024
|
|
Understanding weights of SpaceGroupAnalyzer.get_ir_reciprocal_mesh()
|
|
0
|
40
|
August 15, 2024
|
|
Installation of MPInterfaces
|
|
1
|
34
|
August 12, 2024
|
|
MagneticStructureEnumerator - enumerating all possible magnetic spin configurations
|
|
1
|
28
|
August 12, 2024
|