A Local Frame-based Atomistic Potential

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.

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

ASCEC (Annealing Simulado Con Energía Cuántica) is a Python tool developed by the QFT research group designed to automatically sample molecular configurational PES and perform screening of topological features.

Psi4 based Potential energy surface for 1D/2D/4D collisions; TensorFlow (neural networks) Augmenting; Curve Fitting And Multipole Expansion with GUI Interface

A repository of potential energy surface functions

Exploration and analysis of potential energy surfaces in 3D using Godot game engine.

A modern, efficient PyTorch implementation of the Müller-Brown potential energy surface with Langevin dynamics simulation.

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"

Several useful scripts for Gaussian rigid/relaxed scan calculations

Original codes of my master thesis

Calculate potential energy surface between two molecules

Deep Neural Networks applied to representations of potential energy surfaces

Tools for studying excited state energy surfaces based on the ORCA program

PESMan - a program to manage global PES calculations