Frequently Asked Questions

General

Can I train my own ML potentials?

Yes, see documentation pages for ParAMS and Simple Active Learning.

Can I use implicit solvation (e.g., COSMO) with ML potentials?

No.

Do you use FAIRChem v1 or v2 for the UMA models?

It is FAIRChem v2. The AMS package manager lists the version number as “1.0”, but that includes FAIRChem v2.

Errors and warning messages

The box has a thickness < 2.5 radial cutoffs in a periodic direction and a thickness > 10 radial cutoffs in another direction. Please increase the periodic direction(s).

This message can appear when running a very skewed periodic cell with NEP on the GPU. Create a supercell so that the smallest periodic direction is longer.

Isolated atoms found in the structure

This message can appear with M3GNet when there are isolated atoms (atoms with no neighbors) in the structure. If this is what you expect, then you can ignore the message.

The warning may also appear as “stderr: Isolated atoms found in the structure”.

sh: line 1: 1351 Illegal instruction: 4 sh

You may be attempting to run PyTorch on a rather old CPU. Make sure you have installed PyTorch and all other packages through the AMS package manager.