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Minimum bond lengths when using the 'Custom Bonds' algorithm in Crystal Toolkit / CutOffDictNN in Pymatgen
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0
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31
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January 2, 2025
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How to use Pymatgen to draw a band structure projection diagram based on the number of atoms?
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5
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353
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December 24, 2024
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Rotaion of cluster molecule in lattice?
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1
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345
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December 23, 2024
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How redefine the lattice orientation by pymatgen?
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2
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55
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December 14, 2024
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Pymatgen-analysis-defects.utils package and get_ipr_in_window
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1
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64
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December 14, 2024
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Generate equivalent positions like it appears in vesta
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1
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74
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November 18, 2024
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Help with switching axes
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2
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1086
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November 18, 2024
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Highlight entry in the pdplotter
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0
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25
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November 8, 2024
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Issue i'm facing in installlation doped POTCAR files in Windows
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3
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46
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November 4, 2024
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Ehull of layered oxides
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1
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39
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November 3, 2024
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Transform the elastic tensor for the primitive cell of Si to the corresponding elastic tensor in the conventional cell
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1
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48
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October 30, 2024
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Grain Boundary generation in LiNiO2 R3m structure along [-1-120] axis
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0
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47
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October 18, 2024
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Different surface structures from pymatgen and ASE
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0
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174
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October 13, 2024
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Pourbaix Diagram -Tempurature Adjustment
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2
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129
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October 11, 2024
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Pymatgen writing strucutre with calculated anisotropic displacement parameters
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0
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51
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September 26, 2024
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Triclinic unit cell to cubic unit cell transformation
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2
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192
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September 19, 2024
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CPU and GPU performance in VASP compilation
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2
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723
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September 19, 2024
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Regarding band gap for different spin
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0
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23
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September 18, 2024
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Value Error: Buffer dtype mismatch, expected 'cost int64_t' but got 'long'
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0
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238
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September 18, 2024
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How we project trigonal unit cell to specific plane [210] in hexagonal structure
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0
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20
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September 10, 2024
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How can I know if an entry from the mp-api is stable around room temperature?
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2
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58
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September 10, 2024
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Regarding Band gap from DOSCAR or Vasprun.xml
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5
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280
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September 8, 2024
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How can you get_ieee_rotation without calculating the piezoelectric constants?
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0
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38
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September 7, 2024
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The dos is not match with the band
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0
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32
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September 7, 2024
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Ni Pourbaix Diagrams Inconsistent with Literature
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1
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388
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August 31, 2024
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How to increase the Li content in candidate materials
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0
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32
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August 31, 2024
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Problem with finding band structures of the crystal
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0
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80
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August 28, 2024
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Qull wide merge error
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0
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75
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August 26, 2024
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Do I need to divide the numpy array myself in order to obtain the charge density in units 1/Å^3?
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2
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61
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August 20, 2024
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Understanding weights of SpaceGroupAnalyzer.get_ir_reciprocal_mesh()
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0
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46
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August 15, 2024
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