Research software

Most of the software I write is available in my Github profile. Everything there is open source, and external contributions are always welcome! Here are some highlights of my work related to computational chemistry.

Chemiscope is an online interactive explorer for databases of molecules and materials. It presents a map containing structural descriptors and physical properties of compounds in the database together with the atomistic structure of the compounds. It allow users to explore, understand and rationalize structure/property relationships within the database.

Chemfiles is a software library providing read and write capabilities for the file formats used in computational chemistry. The goal of this project is to enable interoperability between simulation, visualization and analysis software. It also provides an advanced atomic selection language to facilitate the implementation of analysis algorithms.

Chemfiles is written in C++, and offers intuitive and well-documented developer interfaces usable from C, C++, Fortran, Python, Julia and Rust.

Various ready-to-use analysis algorithms are implemented in the cfiles command line tool, using Chemfiles to read the corresponding trajectories. It provides radial distribution functions, hydrogen bonds networks, rotational correlations, elastic tensor computation, and many more!

Lumol is a molecular simulation engine aiming to be flexible, extendable, reliable and easy to use. It currently supports molecular dynamics simulations in NVE, NVT and NPT ensembles; Metropolis Monte Carlo simulations in NVT and NPT ensemble. Various bonded and non-bonded interaction potentials are available, as well as Ewald and Wolf summation methods for electrostatic interactions computation.