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.

ALPES: Stochastic active learning of potential energy surfaces.

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

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

A Local Frame-based Atomistic Foundation Model

OpenAI Gym compatible environment for Reinforcement Learning on the Muller Brown potential energy surface

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

2-dimensional "potential surface in a box" schrodinger equation solver. Includes a Mathematica program to visualise data (with time-dependent superposition function propagation included)

Deep Neural Networks applied to representations of potential energy surfaces

Calculate potential energy surface between two molecules

PESMan - a program to manage global PES calculations