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 ESSI environment modules (for installation, see https://docs.hpc.dkf.hu/software/eessi.html):

Software	Description	Link
ASE/3.22.1	Python library for setting up, running, and analyzing atomic simulations.	https://wiki.fysik.dtu.dk/ase/
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
DFT-D4	Library implementing the charge-dependent D4 dispersion correction for DFT.	https://dftd4.readthedocs.io
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
MBX	Many-Body eXtension library for advanced molecular potential energy functions.	https://github.com/paesanilab/MBX
mctc-lib	Low-level Fortran library for quantum chemistry computations.	https://grimme-lab.github.io/mctc-lib/
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
spglib	Python library (with Python bindings) for finding and handling crystal symmetries.	https://spglib.readthedocs.io
tblite	Lightweight framework for (extended) tight-binding Hamiltonians with property evaluation.	https://tblite.readthedocs.io
Voro++	Software library for computing Voronoi cells, useful in materials and molecular structure analysis.	https://math.lbl.gov/voro++/

Last update by Milán SZŐRI: 2025-10-15