Automated reaction pathway search for gas-phase molecules

A Local Frame-based Atomistic Foundation Model

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.

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

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