SULLEY is a Python framework that identifies symmetry-aware local coordinate frames for atoms in molecules. It supports the representation of electrostatic multipoles and aims to enable efficient equivariant machine learning for computational chemistry and molecular dynamics.. The code is available on GitHub.
F-MD is a molecular dynamics code based on the Lennard-Jones and Coulomb potential implemented using Fortran. It reproduce the TIP3P water model. The aim of this project was to learn to code in Fortran and to understand molecular dynamics methods. The code is available on GitHub.
JAX-MD is a Python molecular dynamics simulator built with JAX. It models particle interactions using the Lennard-Jones potential and velocity Verlet integration, with periodic boundaries, trajectory export, and visualization. Physics regression tests verify energy and momentum conservation and numerical convergence. The code is available on GitHub.
YOCKO is a geometry optimization code based on quantum chemistry. It was developed with L. Pierrot Deseilligny using Python. This code using the Hartree-Fock method, was done within one week during the Numerical Analysis lecture at the ENS (M1). The code is available on GitHub.
This website has been created using HTML and CSS. The source code is available on the GitHub repository.
