How to set the value of pair_style mtd? about g-metad HOT 3 CLOSED

Hello, AlexanderOnly.

I update the README that can answer your question.
These parameters are condition number, the number of elements, symbol, height, and width of bias potential, update interval, the number of types, and coefficient of bias potential.

Please read our paper that describes how to set the parameters.

Best regards,
Jisu

from g-metad.

Hello, AlexanderOnly.

I update the README that can answer your question. These parameters are condition number, the number of elements, symbol, height, and width of bias potential, update interval, the number of types, and coefficient of bias potential.

Please read our paper that describes how to set the parameters.

Best regards, Jisu

Thank you for your reply!
Another question is how to set the "potential_saved" file for multinary (binary or higher) compounds? Can I write like this:
`ELEM_LIST Ca O

POT Ca 6.0
SYM 26
2 6.0 0.003214 0.0 0.0 Ca
2 6.0 0.035711 0.0 0.0 Ca
2 6.0 0.071421 0.0 0.0 Ca
2 6.0 0.124987 0.0 0.0 Ca
2 6.0 0.214264 0.0 0.0 Ca
2 6.0 0.357106 0.0 0.0 Ca
2 6.0 0.714213 0.0 0.0 Ca
2 6.0 1.428426 0.0 0.0 Ca
4 6.0 0.000357 1.0 -1.0 Ca Ca
4 6.0 0.028569 1.0 -1.0 Ca Ca
4 6.0 0.089277 1.0 -1.0 Ca Ca
4 6.0 0.000357 2.0 -1.0 Ca Ca
4 6.0 0.028569 2.0 -1.0 Ca Ca
4 6.0 0.089277 2.0 -1.0 Ca Ca
4 6.0 0.000357 4.0 -1.0 Ca Ca
4 6.0 0.028569 4.0 -1.0 Ca Ca
4 6.0 0.089277 4.0 -1.0 Ca Ca
4 6.0 0.000357 1.0 1.0 Ca Ca
4 6.0 0.028569 1.0 1.0 Ca Ca
4 6.0 0.089277 1.0 1.0 Ca Ca
4 6.0 0.000357 2.0 1.0 Ca Ca
4 6.0 0.028569 2.0 1.0 Ca Ca
4 6.0 0.089277 2.0 1.0 Ca Ca
4 6.0 0.000357 4.0 1.0 Ca Ca
4 6.0 0.028569 4.0 1.0 Ca Ca
4 6.0 0.089277 4.0 1.0 Ca Ca

POT O 6.0
SYM 26
2 6.0 0.003214 0.0 0.0 O
2 6.0 0.035711 0.0 0.0 O
2 6.0 0.071421 0.0 0.0 O
2 6.0 0.124987 0.0 0.0 O
2 6.0 0.214264 0.0 0.0 O
2 6.0 0.357106 0.0 0.0 O
2 6.0 0.714213 0.0 0.0 O
2 6.0 1.428426 0.0 0.0 O
4 6.0 0.000357 1.0 -1.0 O O
4 6.0 0.028569 1.0 -1.0 O O
4 6.0 0.089277 1.0 -1.0 O O
4 6.0 0.000357 2.0 -1.0 O O
4 6.0 0.028569 2.0 -1.0 O O
4 6.0 0.089277 2.0 -1.0 O O
4 6.0 0.000357 4.0 -1.0 O O
4 6.0 0.028569 4.0 -1.0 O O
4 6.0 0.089277 4.0 -1.0 O O
4 6.0 0.000357 1.0 1.0 O O
4 6.0 0.028569 1.0 1.0 O O
4 6.0 0.089277 1.0 1.0 O O
4 6.0 0.000357 2.0 1.0 O O
4 6.0 0.028569 2.0 1.0 O O
4 6.0 0.089277 2.0 1.0 O O
4 6.0 0.000357 4.0 1.0 O O
4 6.0 0.028569 4.0 1.0 O O
4 6.0 0.089277 4.0 1.0 O O
`

from g-metad.

Yes, that's right.

The potential_saved you wrote will work!
If you want to know more about the format of potential_saved, our code SIMPLE-NN would be helpful.

Best regards,
Jisu

from g-metad.