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I'm trying to create a HOMO-LUMO diagram for a presentation, similar to the below figure from ResearchGate. I would like to learn how to do this with Python if possible, since I know this language (though I'm a beginner). Is there any easy way to make such an image in Python? HOMO-LUMO orbital energy diagram

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    $\begingroup$ I suspect this was a composite image, where presumably just the the red/blue line markers and the Y-axis (along with maybe the energy labels next to the markers) were added programmatically, while the rest of the figure (the molecule images, the molecule labels underneath, the HOMO/LUMO/Eg labels) were added in manually with a simple image editing program like Paint or SmartArt on Windows. For the basic figure, you could probably adapt it from code such as github.com/giacomomarchioro/PyEnergyDiagrams. It would be useful to know where you are stuck currently with making your figure. $\endgroup$
    – Tyberius ♦
    Apr 10 at 14:58
  • $\begingroup$ Ideally the "Show more" button in the image would be removed. $\endgroup$
    – Nike Dattani
    Apr 10 at 15:16
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    $\begingroup$ Here is an article which clearly explains how to calculate eLumo and eHomo using rdkit and python. andersle.no/posts/2022/mo/mo.html $\endgroup$
    – Vandan Revanur
    Apr 10 at 15:51

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The e_Lumo and e_Homo can be calculated using pyscf and scipy. I will demonstrate using a simple molecule such as ethanol:

Code:

Helper functions and init:

from pyscf import gto, scf, lo, tools
from scipy.constants import physical_constants
HARTREE_TO_EV_FACTOR = dict(physical_constants)['Hartree energy in eV'][0]


def find_homo_lumo(mf):
    lumo = float("inf")
    lumo_idx = None
    homo = -float("inf")
    homo_idx = None
    for i, (energy, occ) in enumerate(zip(mf.mo_energy, mf.mo_occ)):
        if occ > 0 and energy > homo:
            homo = energy
            homo_idx = i
        if occ == 0 and energy < lumo:
            lumo = energy
            lumo_idx = i

    return homo, lumo

basis="sto-3g"
xyz = '''
C     -0.887089    0.175064   -0.012535
C      0.460489   -0.515516   -0.046535
O      1.442965    0.307267    0.565572
H     -0.847478    1.127768   -0.550817
H     -1.658782   -0.453327   -0.465842
H     -1.176944    0.403676    1.018306
H      0.768712   -0.724328   -1.075460
H      0.419486   -1.462073    0.500177
H      1.478640    1.141468    0.067135
'''

Main Code:

mol = gto.M(atom=xyz,basis=basis)
mol.build()
mf = scf.RHF(mol).run()

homo_hartree, lumo_hartree = find_homo_lumo(mf)

homo_eV = homo_hartree*HARTREE_TO_EV_FACTOR
lumo_eV = lumo_hartree*HARTREE_TO_EV_FACTOR

Eg = abs(homo_eV - lumo_eV)

So once you have the e_homo, e_lumo and Eg, you can use any image editing software to construct images like the ones in the question.

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  • $\begingroup$ thak you so much sir $\endgroup$
    – diamond999
    May 17 at 11:20

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