I develop and contribute to several open-source software packages:


Designed with object-oriented C++ to be a simple and straightforward optimization platform for ReaxFF reactive force fields. RiPSOGM is based on an improved version of the Particle Swarm Optimization (PSO) algorithm to overcome local minima traps and thus enables efficient training of ReaxFF reactive force fields. RiPSOGM outperforms other available optimization methods found in literature on several classes of hard benchmark problems including "real world" test cases.

Link to download


A MATLAB package to solve the time-independent Schrödinger equation in 1, 2 and 3D systems on a grid. QDS uses Chebyshev polynomials and Fourier grids to obtain fast and highly accurate solutions only limited by machine precision. The code allows to import arbitrary potential energy surfaces and includes several options to analyze and visualize the results.

Link to download

 energy landscapes platform

I am the developer of the ReaxFF implementation in the Energy Landscapes computational platform. The FORTRAN90 software packages include: GMIN, OPTIM and PATHSAMPLE developed and maintained by the Wales Group at the University of Cambridge. 

Link to download: GMIN, OPTIM, PATHSAMPLE

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