MACE-OFF is available on Aitomistic Hub

MACE-OFF series (https://doi.org/10.1021/jacs.4c07099) are now available on Aitomistic Hub. You can request the calculation with MACE-OFF24 via input file:

MACE-OFF24
xyzfile=sp.xyz 
yestfile=enest.dat

In python script, you can define the method as:

import mlatom as ml
mace = ml.models.methods(method='MACE-OFF24')

The available method names are:

• MACE-OFF24
• MACE-OFF23s
• MACE-OFF23m
• MACE-OFF23l

It’s coming soon in the next release of MLatom.