Automated reaction pathway search for gas-phase molecules
-
Updated
Jul 9, 2024 - Python
Automated reaction pathway search for gas-phase molecules
ALPES: Stochastic active learning of potential energy surfaces.
OpenAI Gym compatible environment for Reinforcement Learning on the Muller Brown potential energy surface
This module includes functions that can be used to simulate mechanochemical phenomena. To cite this Original Software Publication: https://www.sciencedirect.com/science/article/pii/S2352711021001436
PESMan - a program to manage global PES calculations
Add a description, image, and links to the potential-energy-surfaces topic page so that developers can more easily learn about it.
To associate your repository with the potential-energy-surfaces topic, visit your repo's landing page and select "manage topics."