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. Author manuscript; available in PMC: 2021 May 25.
Published in final edited form as: J Chem Theory Comput. 2020 Nov 3;16(12):7645–7654. doi: 10.1021/acs.jctc.0c00874

Figure 7.

Figure 7.

Claisen rearrangement of AVE in vacuum using original and trained ReaxFF force fields. The original force field leads to getting trapped in local minimum.