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?