Tips

• Coordinates are in Angstrom, energies are in Hartree

  • Therefore, forces are in Hartree/Angstrom

• Species are indexed by 0, 1, 2, 3, ….

  • You could use torchani.SpeciesConverter to convert from periodic table element index to 0, 1, 2, 3, …
  • Builtin models has an argument periodic_table_index in its constructor. You can set this to True when constructing models to switch to periodic table indexing.