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Quantum ESPRESSO (Quantum Open-Source Package for Research in Electronic Structure, Simulation, and Optimization; QE) [2] [3] is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License.
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods .
Quantum ESPRESSO: No No Yes Yes No No Yes I Yes Open-source suite focused on electronic-structure calculations and MD (particularly CPMD), popular for its flexibility and extensive community support. Free open source GNU GPLv2 or later Quantum ESPRESSO: SAMSON: Yes Yes Yes Yes No No Yes No No Computational nanoscience (life sciences, materials ...
Ninithi – carbon nanotube, graphene, and Fullerene modelling software; Materials Design MedeA [13] Materials Studio; Materials Square [14] - a cloud-based materials simulation web platform, provides GUI for Quantum Espresso, LAMMPS, and Open Calphad; MBN Explorer and MBN Studio [15] [16] MD-kMC [17] PARCAS [18] [19] [20] – Open source ...
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
DMol 3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function [1] basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials [2] from first principles.
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Space-filling model of loratadine created using Avogadro.. Molecule builder-editor for Windows, Linux, Unix, and macOS.; All source code is licensed under the GNU General Public License (GPL) version 2.