How to generate the datasets and initial force filed parameters?

[Eipgen]

Hello developer, I have read your article and run your examples. But I'm so confused that if I have a new system without any known ReaxFF force filed file. Is there any tools can generate a initial force filed file with the new system?

[cagrikymk]

Hello, thank you for the interest!

I have some scripts that can generate the initial force field and the required parameters file but as ReaxFF parameters have physical meaning, the parameter ranges are quite important so I would like to share the scripts once I am sure I have the correct ranges for all of the parameters. Otherwise, it might just cripple the training. I will contact Dr. van Duin to verify the scripts first. Unlike the machine learning model, the starting force field and parameter ranges carry more importance for ReaxFF training and I would not like to share ill-prepared scripts.

[Eipgen]

Thank you very much. The script tool seems very useful. And also I find some tools like https://github.com/mertyigit/INDEEDopt. I'm going to try to see if it can meet my needs combined with jax-reaxff

[cagrikymk]

Also as a side note, you can find the existing force fields here: https://www.scm.com/doc/ReaxFF/Included_Forcefields.html

[Eipgen]

Thank you very much, I will try it.

[Eipgen]

I also confused that, is these some tools can generate the trainset.in and geo file for new systems automatically? I find it can be generated by the commerical software ADF.

[geniusLihaotian]

I also want to know how to get the trainset.in and geo files automatically. Have you found the answer, Eipgen?