Frequently Asked Questions¶

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.

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.