Related Publications

EON is actively used by groups across the world, we limit ourselves to a few pegged to this release, pull requests are welcome. As a minor release, the majority of publications are reported in the major release.

Jónsson Group

• Method :: The Optimal Transport Gaussian Process Regression framework from Goswami and Jónsson [2.8.1_GJonsson25].

  • ArXiV preprint

  • Materials Archive

  • Github reproduction

• Review :: Bayesian Hierarchical measures for benchmarking computational chemistry software by Goswami [2.8.1_Gos25].

  • ArXiV preprint

Lab-COSMO

• Demonstration of RO-NEB-CI with IRA in Bigi et al. [2.8.1_BAL+25] which covers the metatensor ecosystem.

  • ArXiV preprint

  • Github reproduction

References

[2.8.1_BAL+25]

Filippo Bigi, Joseph W. Abbott, Philip Loche, Arslan Mazitov, Davide Tisi, Marcel F. Langer, Alexander Goscinski, Paolo Pegolo, Sanggyu Chong, Rohit Goswami, Sofiia Chorna, Matthias Kellner, Michele Ceriotti, and Guillaume Fraux. Metatensor and metatomic: foundational libraries for interoperable atomistic machine learning. August 2025. arXiv:2508.15704, doi:10.48550/arXiv.2508.15704.

[2.8.1_Gos25]

Rohit Goswami. Efficient exploration of chemical kinetics. October 2025. arXiv:2510.21368, doi:10.48550/arXiv.2510.21368.

[2.8.1_GJonsson25]

Rohit Goswami and Hannes Jónsson. Adaptive pruning for increased robustness and reduced computational overhead in gaussian process accelerated saddle point searches. October 2025. arXiv:2510.06030, doi:10.48550/arXiv.2510.06030.