Automated reaction pathway search for gas-phase molecules

AUTOSURF is a powerful software designed to robustly compute electronic energies and incorporate them into a global potential energy surface (PES). The code completely automates all of the steps and procedures that go into fitting various classes of PESs, being well-suited for treating systems with highly-anisotropic interactions.

This module enables to use potentials extracted from the literature. It has the following features: * One or several degrees of freedom * One or several electronic states * For each electronic state, the energy, gradient and hessian can be obtained in the diabatic or adiabatic representations

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

Repository containing data and source code used in the article: "Long Range Parameter Optimization For The Description Of Potential Energy Surfaces Using Density Functional Theory"

Original codes of my master thesis

Deep Neural Networks applied to representations of potential energy surfaces

PESMan - a program to manage global PES calculations

Calculate potential energy surface between two molecules