A Python tool for automated identification and topological analysis (QTAIM) of Critical Points at the interface between molecular fragments.
DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also includes programs to analyze the topology of ρ. More information can be found in https://sites.google.com/site/jmsolanoalt/home/software/denstoolkit.
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
Script to scrap text of multiwfn output
Graphical interface for topological analysis of electronic density from CRYSTAL/TOPOND calculations.
Perform Non-Covalent Interaction (NCI) analysis from VASP CHGCAR files.
Tools developed by KLG - parsing of .sum files in qtaimExtract, reorientation in subreor
Track Bader charges, ELF/QTAIM topology, and LOBSTER ICOHP across VASP NEB and ordered periodic structure series.
Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes
To associate your repository with the qtaim topic, visit your repo's landing page and select "manage topics."