KinBot allows the user go from a single structure all the way to a master equation. 

Primary developers: Judit Zádor, Ruben Van de Vijver, Carles Martí

To read more about it:

Zádor, J., Martí, C., Van de Vijver, R., Johansen, S. L., Yang, Y., Michelsen, H. A., Najm, H. N., Automated reaction kinetics of gas-phase organic molecules. Journal of Physical Chemistry A Feature Article, 2023 127 565–588. https://doi.org/10.1021/acs.jpca.2c06558  

Van de Vijver, R., Zádor, J.: KinBot: Automated stationary point search on potential energy surfaces. Computer Physics Communications, 2020 248 106947. https://doi.org/10.1016/j.cpc.2019.106947

Sella is a utility to find saddle points in molecular systems and for materials. It is also a good minimizer, can follow IRCs, and has a range of constrained optimization features.

Primary developer: Eric D. Hermes

To read more about it:

Hermes, E. D., Sagsyan, K., Najm, H. N., Zádor, J.: Sella, an open-source automation-friendly molecular saddle point optimizer. Journal of Chemical Theory and Computation, 2022 18 6974–6988. https://pubs.acs.org/doi/10.1021/acs.jctc.2c00395

Hermes, E. D., Sagsyan, K., Najm, H. N., Zádor, J.: A geodesic approach to internal coordinate optimization. The Journal of Chemical Physics, 2021 155 094105. https://doi.org/10.1063/5.0060146

Hermes, E., Sargsyan, K., Najm, H. N., Zádor, J.: Accelerated saddle point refinement through full exploitation of partial Hessian diagonalization. Journal of Chemical Theory and Computation, 2019 15 6536-6549. https://doi.org/10.1021/acs.jctc.9b00869

PESViewer, originally developed by Ruben Van de Vijver, is a utility to visualize reaction pathways on complex potential energy surfaces. It works as a postprocessor for KinBot.

Primary developers: Ruben Van de Vijver, Judit Zádor, Carles Martí

Visit the github site to see examples.