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Difference between get_primitive_cell and get_reduced_cell
|
|
0
|
47
|
March 22, 2022
|
|
Plotting band structure with a metagga (hybrid style) KPOINTS file
|
|
1
|
63
|
March 22, 2022
|
|
Pourbaix_diagram module: Energy and nPhi vs nH2O in a PourbaixEntry
|
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6
|
91
|
March 22, 2022
|
|
Reading VASP CONTCAR/POSCAR
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2
|
80
|
March 9, 2022
|
|
Create a Hydrogen terminated surface
|
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0
|
79
|
March 8, 2022
|
|
Site projected BS from BoltzTrap
|
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0
|
48
|
March 5, 2022
|
|
Build Fe-graphene interface using InterfaceBuilder
|
|
18
|
1001
|
March 4, 2022
|
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Return a unique oxidation state according to some criterion
|
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0
|
70
|
February 22, 2022
|
|
Error with get_element_profile
|
|
1
|
73
|
February 21, 2022
|
|
Voronoi volumes of all atoms in structure
|
|
1
|
153
|
February 19, 2022
|
|
Question about generate symmetric slab
|
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5
|
318
|
February 18, 2022
|
|
Problems in calculating the reaction energy between different compounds
|
|
5
|
118
|
February 16, 2022
|
|
MPRestError: HTTPSConnectionPool
|
|
0
|
98
|
February 15, 2022
|
|
Force and velocities from vasprun.xml
|
|
2
|
82
|
February 16, 2022
|
|
Maintain species order of POSCAR thru primitive conversion
|
|
0
|
55
|
February 15, 2022
|
|
AttributeError: module 'pymatgen' has no attribute 'Element'
|
|
4
|
247
|
February 4, 2022
|
|
To solve the error: "TypeError: 'CompoundPhaseDiagram' object is not iterable"
|
|
2
|
88
|
February 5, 2022
|
|
Finding Symmetry Equivalent Bonds (neighbors)
|
|
3
|
222
|
February 4, 2022
|
|
Unique adsorption site finder
|
|
0
|
61
|
February 3, 2022
|
|
How to determine the crystallographic orientation of a generated slab
|
|
0
|
86
|
February 1, 2022
|
|
Pourbaix entry name
|
|
0
|
48
|
January 27, 2022
|
|
Is it possible to adsorb another molecule around the adsorbed molecule?
|
|
0
|
56
|
January 27, 2022
|
|
Drift correction and framework ions in DiffusionAnalyzer
|
|
0
|
60
|
January 25, 2022
|
|
Chemical system criteria for elements in an argument that does not allow for criteria do be applied
|
|
2
|
105
|
January 21, 2022
|
|
Apple silicon support for pymatgen
|
|
3
|
120
|
January 20, 2022
|
|
Compare two structure with different atom order
|
|
3
|
163
|
January 19, 2022
|
|
Pymatgen-diffusion release request
|
|
4
|
261
|
January 16, 2022
|
|
Creating Interstitial Defect with InterstitialGenerator
|
|
7
|
211
|
January 10, 2022
|
|
How to define complex defect
|
|
4
|
388
|
January 10, 2022
|
|
Unknown Potcar Warning
|
|
6
|
208
|
January 4, 2022
|