Chem Softwares using EESSI

A wide range of molecular simulation and quantum chemistry tools are available for Komondor users through the EESSI module.

The following software packages are accessible via environment modules:

Software	Description	Link
ASE/3.22.1	Python library for setting up, running, and analyzing atomic simulations.	https://wiki.fysik.dtu.dk/ase/
ATK/2.38.0-GCCcore-13.2.0 (D)	Atomistic simulation platform for modeling nanotech materials.	https://www.synopsys.com/silicon/quantumatk.html
CP2K/2023.1-foss-2023a	Quantum chemistry and solid-state simulation software for atoms and molecules.	https://www.cp2k.org/
Critic2/1.2-foss-2023a	Topological analysis of charge density in chemical systems.	https://github.com/aoterodelaroza/critic2
ESPResSo/4.2.1, ESPResSo/4.2.2, ESPResSo/4.2.2-foss-2023b (D)	Molecular dynamics package used in soft matter and biophysics simulations.	https://espressomd.org/
GROMACS/2024.1, GROMACS/2024.3, GROMACS/2024.4 (D)	High-performance molecular dynamics toolkit for simulating proteins, lipids, and nucleic acids.	https://www.gromacs.org/
libcint/5.4.0-gfbf-2023a	Library of integrals used in quantum chemistry codes.	https://github.com/sunqm/libcint
kim-api/2.3.0-GCC-12.3.0, kim-api/2.3.0-GCC-13.2.0 (D)	Standardized API for accessing interatomic models and potentials.	https://openkim.org/
libGridXC/2.0.2-gompi-2023a	Grid-based exchange-correlation functional library used in DFT.	https://gitlab.com/libgridxc/libgridxc
libPSML/2.1.0-GCC-12.3.0	Pseudopotential Markup Language library for describing pseudopotentials in quantum codes.	https://gitlab.com/siesta-project/libraries/libpsml
LAMMPS/29Aug2024-foss-2023b-kokkos (D)	Classical molecular dynamics engine for large-scale atomic simulations.	https://www.lammps.org/
Libint/2.7.2-GCC-12.3.0-lmax-6-cp2k	Library for computing molecular integrals used in quantum chemistry.	https://github.com/evaleev/libint
MDAnalysis/2.4.2-foss-2022b	Python toolkit to analyze molecular dynamics trajectories.	https://www.mdanalysis.org/
MetalWalls/21.06.1-foss-2023a	MD engine tailored for simulations of electrochemical interfaces.	https://github.com/MetalWalls/metalwalls
libxc/6.1.0-GCC-12.2.0, libxc/6.2.2-GCC-12.3.0 (D)	Exchange-correlation functional library used in DFT.	https://www.tddft.org/programs/libxc/
PLUMED/2.9.0, PLUMED/2.9.2 (D)	Plugin for enhanced sampling in molecular dynamics.	https://www.plumed.org/
QuantumESPRESSO/7.2, 7.3.1 (D)	Suite for electronic-structure calculations and materials modeling using DFT.	https://www.quantum-espresso.org/
Siesta/5.2.2-foss-2023a	DFT package for efficient electronic structure simulations of large systems.	https://gitlab.com/siesta-project/siesta
Simple-DFTD3/1.2.1-gfbf-2023a	Simple implementation of DFT-D3 dispersion correction.	https://github.com/jhrmnn/simple-dftd3

Last update by Milán SZŐRI: 2025-06-15