Case 2 · Sulfur-centered surfaces

A public structure-only set contains methanethiol, ethanethiol, dimethyl sulfide, dimethyl disulfide, thiophene and thioanisole. It illustrates an element-centered region choice, not catalyst-performance prediction. No FE, yield, adsorption energy or activity labels are fabricated.

Six sulfur-containing structures drawn from the supplied SMILES

Real structures; no computed surface is shown.

Check molecular state/conformers, comparable sulfur regions and consistent ESP/ALIE/LEAE settings. Ask whether a local trend is instead explained by a whole-molecule change. Prepare structures:

surfacia smi2xyz -i sulfur_molecules.csv

Continue with The workflow · Keep the chemical question in view and Command reference. After Multiwfn produces the required table, the extraction pattern is:

surfacia extract-features -i FullOption.csv --mode 1 --element S

Replace the filename with your actual output. This case stops before supervised ML: real traceable targets and a frozen evaluation design are needed. Quantum calculations were not rerun for this manual; no quantum surface or reaction-performance plot is presented as an observed result.