search

cagrikymk / JAX-ReaxFF

JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
GNU General Public License v3.0
53 stars 22 forks source link

Example usage #6

Open similt opened 1 year ago

similt commented 1 year ago

Thank you for sharing the code. Would it possible to have an example illustration for this program?

cagrikymk commented 1 year ago

Hello @similt, The code is compatible with the input files (parameter file, trainset.in and geo file) that other optimizers for ReaxFF use. You can see the example of the input files under "Datasets" folder. Also more information is provided in the readme file.

Could you provide more details about you need? I would be happy to create more examples to help people use the the tool.

similt commented 1 year ago

Hello @cagrikymk, I am interested in perovskite materials with elements La, Ti and O. I am looking to train force field using DFT methods. Is there any example starting from DFT and train force field? Something like https://github.com/fenggo/I-ReaxFF/commit/a32e1c7fbad4cb1f4bec6644651af9e8226de705