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cagrikymk / JAX-ReaxFF

JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
GNU General Public License v3.0
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How to get the correct range for all parameters #18

Open xxlliu opened 3 months ago

xxlliu commented 3 months ago

Dear author, Hello! I'm confused about optimizing the parameter range, and I'm not sure if my parameter range is the right one. I would like to ask how I can get the correct range of all parameters. Thank you for your time！

cagrikymk commented 3 months ago

Hello, You can look at the example dataset files and examine the ranges given in the "params" files. For example in line "2 1 1 0.1 1.7 2.6", first 3 values determine the parameter index: 2. group, 1. line, 1. value. The fourth value is the parameter sensitivity which is ignored by JAX-ReaxFF as we rely on gradients to determine that. The last 2 values determine the parameter range. These values change based on the atom types involved in the corresponding term in the functional form.

You can create your "params" file by examining these files. Unfortunately, I am not fully familiar with the widest ranges you can choose based on the functional form of the ReaxFF potential. I am planning to contact the developer of ReaxFF (Dr. Adri van Duin) to get more information about the parameters and some guiding ranges for each.

xxlliu commented 3 months ago

Thank you for your answer and look forward to your follow-up progress.