Content:

1. STG
>1.1 Query1
>1.2 Query2
>1.3 Query3
>1.4 Query4 >1.1 Query5 >1.2 Query6 >1.3 Query7 >1.4 Query8 >1.1 Query9: Get SMILES >1.2 Query10: Get svg

1. XPS
2. NMR

1. S1-T1 Gap

This section explains how to find a singlet-triplet gap (STG) of an molecule from an molecular coordinates.

1.1 Query1: Define bigqm7w dataset

df = pymoldis.get_data('bigqm7w_S1T1)
df.describe()

1.2 Query2

1.3 Query3

1.4 Query4

1.5 Query5

1.6 Query6

1.7 Query7

1.8 Query8

1.9 Query9: Get SMILES

1.10 Query10: Get svg

SVG(image)

2. X-ray photoelectron spectroscopy

Predictions from ML model.

3. Nuclear Magnetic Resonance Spectroscopy

Predictions from ML model.

For direct-ML model:

pym.direct_ml('target', 'descriptor', 'method', 'basis')

For delta-ML model:

pym.delta_ml('target', 'descriptor', 'method', 'xyz_file')

Available ML: direct, delta target: H, C, N, O, F descriptor: ‘bob3’ method: CCSD(T), CCSD, MP2