Documentation required

[marcelmbn]

Why?

We need a dedicated documentation of mindlessgen to draw all explanations, possible features, etc. away from mindlessgen.toml and README.md towards an actual documentation.

What should be in there?

• Enhanced explanation for each CLI flag/.toml file entry
• Examples:
  • Most simplified run types with more or less default settings
  • Use cases for specific purposes:
    • Isomerization
    • E.g., only organic systems (generation of pseudo-biomolecules, as approached by @lukaswittmann)
    • Ternary oxide clusters
    • Actinide metal complexes
• Limitations of mindlessgen
  • Very wide atom number range
  • Very large systems (> 60 atoms)
  • ...

How?

We could take inspiration from xtb, BayBE (probably best fit as it's Python), or CREST.