Published July 19, 2022
| Version v1
Poster
Open
JAX-ReaxFF: Gradient-Based Framework for Fast Optimization of Reactive Force Fields
Creators
- 1. Michigan State University
- 2. Penn State University
Description
We describe the JAX-ReaxFF software which is a novel gradient-based framework for fast optimization of parameter sets for reactive force fields, specifically the Reax Force Field.
Files
poster_jax-reaxff_new.pdf
Files
(2.7 MB)
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Additional details
Funding
- Collaborative Research: CDS&E: ReaxFF2: Efficient and Scalable Methods for Long-time Reactive Molecular Dynamics Simulations 1807622
- National Science Foundation