This is a software package for running ab initio molecular dynamics (MD) and MD-based simulations. The open-source Python code can be found in the corresponding GitLab repository.

It can be interfaced with xTB or ORCA quantum-chemical packages. It is an API for MD and also consists of three main programs listed below.

1. BOMoND. This software (features are described here) performs Born-Oppenheimer MD using both single-trajectory and path-integral MD methods. It implements the Berendsen and Andersen thermostats, the simultaneous application of both, and Langevin dynamics. This is also the first software to introduce the simplified Wigner sampling approach for both initial conditions and thermostats, enabling computationally inexpensive treatment of nuclear quantum effects in MD simulations.

2. BBBMTD. This program implements the developed bond-breaking Bohmian metadynamics approach to sample reactions, such as proton transfer. 

3. DissMD. This software is designed to compute mass spectra of molecules using an approach similar to the QCxMS method, but with more physics-based models, as described here. The comparison between the two approaches is available here. DissMD focuses on the laser-induced dissociation of molecules and is applicable to femtosecond pump-probe experiments.

This is a lightweight Python package for analyzing mass spectra and a mixed experimental and theoretical database of spectra, which is oriented toward toxic and explosive compounds. The idea of this open science project was to assist journalists and civil investigators in the preliminary identification of poisonous and explosive substances. The method is described in the paper here, while the software itself can be downloaded from correspondent GitLab repository.

This software, written in C, implements the originally derived quantum corrections for the classical MD- and Monte Carlo-computed pair distribution function, as well as the first, second, and third statistical moments. It can be found in the ED Software repository on SourceForge. This method was thoroughly benchmarked (here and here) and then applied to various real-gas electron diffraction studies (e.g., here or here).