We develop and maintain open-source tools for quantum chemical topology and real-space analysis of electron densities.
A versatile program for the topological analysis of scalar fields in crystals and molecules, including electron density, ELF, and non-covalent interaction index. Developed by Alberto Otero-de-la-Roza with contributions from the QTCOVI group.
High-performance Fortran code for computing Electron Number Distribution Functions (EDFs) in real-space atomic basins, accelerated with OpenMP parallelism and LAPACK.
A tool for the automated generation of optimised Atom-Centred Symmetry Functions (ACSFs) for neural network interatomic potentials, using Gaussian Mixture Models to characterise the chemical space of a system.
A Python-interfaced neural network model for the rapid prediction of QTAIM atomic charges of C, H, O and N atoms in gas-phase organic and biological molecules.
A high-performance Fortran code for topological analysis of electron densities and pair densities, implementing QTAIM, IQA, electron localisation function (ELF), and delocalization indices.