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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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LAMMPS REAXFF parameter file #12

Open Chenghao-Wu opened 9 months ago

Chenghao-Wu commented 9 months ago

Dear developers,

thank you very much for the nice package, may I ask if it is possible to integrate LAMMPS REAXFF parameter file to calculate forces and energys in the jax-reaxff?

Thank you for your time!

cagrikymk commented 9 months ago

Hello, I believe LAMMPS use the same file format for the force fields. As long as you create the corresponding files (geometry and trainset.in file), you should be able to calculate the forces and energies.

Chenghao-Wu commented 9 months ago

Thank you very much for you confirmation. I will definitely give a try to figure it out.