Ideas for Plugins

We already have a decent number of Python plugins, and there are threads elsewhere about improving packaging, etc.

I wanted to start a thread for requests / ideas for plugins. In other words, if you know of a package (or already use a tool) .. suggest it here. My goal is to get a bunch of these coded up this summer as examples.

I’m splitting this into categories:

Energies / Potentials

  • (Already standard force fields through Open Babel, including UFF, MMFF94 and GAFF)
  • ANI-1x
  • AIMNET-2
  • XTB (GFN-FF, GFN0, GFN1, GFN2…)
  • MACE
  • Mattersim
  • Egret
  • (I’m sure there are tons more here…)

Charge Models

  • AM1-BCC
  • ABCG2
  • CEH (from Grimme)
  • EEM
  • GFN2
  • Espaloma

Commands

  • pymatgen slab / nanoparticle construction
  • chiraltube
  • QupKake pKa model
  • AlphaFold
  • RNAFold
  • Packmol

Formats

Something to import cube / density data?

Other ideas / dreams?

Under the first category, possibly calling Psi4 and/or PySCF directly.

1 Like

I think the challenge with calling Psi4 and PySCF directly would be speed? (Since the energy calculations are used in the interactive optimizations.) But it would certainly be easy to offer.

You could have the default be something like HF/def2-SV(P) or HF/STO-3G. (Presumably if you wanted semiempirical you’d pick one of the XTB methods.)

1 Like

These would probably also be useful for charge calculations (e.g., getting single-point atomic point charges)