Different surface structures from pymatgen and ASE
|
|
0
|
97
|
October 13, 2024
|
Pourbaix Diagram -Tempurature Adjustment
|
|
2
|
94
|
October 11, 2024
|
Pymatgen writing strucutre with calculated anisotropic displacement parameters
|
|
0
|
21
|
September 26, 2024
|
Triclinic unit cell to cubic unit cell transformation
|
|
2
|
147
|
September 19, 2024
|
CPU and GPU performance in VASP compilation
|
|
2
|
379
|
September 19, 2024
|
Regarding band gap for different spin
|
|
0
|
7
|
September 18, 2024
|
Value Error: Buffer dtype mismatch, expected 'cost int64_t' but got 'long'
|
|
0
|
177
|
September 18, 2024
|
How we project trigonal unit cell to specific plane [210] in hexagonal structure
|
|
0
|
12
|
September 10, 2024
|
How can I know if an entry from the mp-api is stable around room temperature?
|
|
2
|
38
|
September 10, 2024
|
Regarding Band gap from DOSCAR or Vasprun.xml
|
|
5
|
117
|
September 8, 2024
|
How can you get_ieee_rotation without calculating the piezoelectric constants?
|
|
0
|
20
|
September 7, 2024
|
The dos is not match with the band
|
|
0
|
8
|
September 7, 2024
|
Ni Pourbaix Diagrams Inconsistent with Literature
|
|
1
|
145
|
August 31, 2024
|
How to increase the Li content in candidate materials
|
|
0
|
13
|
August 31, 2024
|
Problem with finding band structures of the crystal
|
|
0
|
42
|
August 28, 2024
|
Qull wide merge error
|
|
0
|
43
|
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
|
28
|
August 20, 2024
|
Understanding weights of SpaceGroupAnalyzer.get_ir_reciprocal_mesh()
|
|
0
|
26
|
August 15, 2024
|
Installation of MPInterfaces
|
|
1
|
22
|
August 12, 2024
|
MagneticStructureEnumerator - enumerating all possible magnetic spin configurations
|
|
1
|
19
|
August 12, 2024
|
To solve the error: "TypeError: 'CompoundPhaseDiagram' object is not iterable"
|
|
8
|
841
|
July 21, 2024
|
How to calculate the minial coincident interface area (MCIA) using pymatgen's SubstrateAnalyzer?
|
|
0
|
91
|
July 18, 2024
|
Can anyone help me finding the error in my code? I have to find thermal conductivity of MoS2. But the energy is positive .How to solve this error?
|
|
3
|
120
|
June 23, 2024
|
How to fetch the single-layer structure from the MP database through the code
|
|
0
|
57
|
June 18, 2024
|
Pymatgen File Extension Issue
|
|
2
|
185
|
June 17, 2024
|
Ask about-Chemenv
|
|
0
|
73
|
June 16, 2024
|
Getting NELECT parameter from the queried DOS
|
|
2
|
112
|
June 10, 2024
|
How to redefine lattice by pymatgen
|
|
2
|
378
|
May 22, 2024
|
How to understand the parameter of "reference_species" in VanHoveAnalysis class?
|
|
0
|
93
|
May 21, 2024
|
Pymatgen attribute error: specie
|
|
3
|
751
|
April 25, 2024
|