Skip to content

Create a function in config.py that automatically map element that my MACE model are trained on #8

Description

@Azeezakinyemi999

I want to edit the config.py to great a single function that

  1. Understand elements supported by my mace model
  2. Look their Masses up on ASE (I can actually provided this list too)
  3. Correctly map the ASE element, Masses and atom_type need by mace for any given metal or alloy

Elements supported by MACE-Mh1 model

'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu']
89

Metadata

Metadata

Labels

enhancementNew feature or request

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions