| BoltzTraP. A code for calculating band-structure dependent quantities | 2006/07/01 | English | 4,116 |
| Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach | 2005/04/01 | English | 3,966 |
| A brief introduction to PYTHIA 8.1 | 2008/06/01 | English | 3,439 |
| NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | 2010/09/01 | English | 3,151 |
| LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales | 2022/02/01 | English | 3,145 |
| An introduction to PYTHIA 8.2 | 2015/06/01 | English | 3,078 |
| wannier90: A tool for obtaining maximally-localised Wannier functions | 2008/05/01 | English | 2,870 |
| Full-potential, linearized augmented plane wave programs for crystalline systems | 1990/06/01 | English | 2,709 |
| VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code | 2021/10/01 | English | 2,397 |
| Minuit - a system for function minimization and analysis of the parameter errors and correlations | 1975/12/01 | English | 2,231 |
| CONTIN: A general purpose constrained regularization program for inverting noisy linear algebraic and integral equations | 1982/09/01 | English | 2,108 |
| A constrained regularization method for inverting data represented by linear algebraic or integral equations | 1982/09/01 | English | 2,097 |
| ABINIT: First-principles approach to material and nanosystem properties | 2009/12/01 | English | 2,079 |
| High-energy-physics event generation with PYTHIA 5.7 and JETSET 7.4 | 1994/08/01 | English | 2,064 |
| PLUMED 2: New feathers for an old bird | 2014/02/01 | English | 2,057 |
| Ab initio molecular simulations with numeric atom-centered orbitals | 2009/11/01 | English | 2,006 |
| CALYPSO: A method for crystal structure prediction | 2012/10/01 | English | 1,972 |
| ShengBTE: A solver of the Boltzmann transport equation for phonons | 2014/06/01 | English | 1,899 |
| Variance based sensitivity analysis of model output. Design and estimator for the total sensitivity index | 2010/02/01 | English | 1,785 |
| FeynRules 2.0 — A complete toolbox for tree-level phenomenology | 2014/08/01 | English | 1,732 |
| Meep: A flexible free-software package for electromagnetic simulations by the FDTD method | 2010/03/01 | English | 1,697 |
| An atomic multiconfigurational Dirac-Fock package | 1980/12/01 | English | 1,635 |
| WannierTools: An open-source software package for novel topological materials | 2018/03/01 | English | 1,573 |
| GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model | 2004/03/01 | English | 1,572 |
| An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions | 2014/08/01 | English | 1,465 |
| A multiconfiguration relativistic DIRAC-FOCK program | 1975/01/01 | English | 1,335 |
| QuTiP 2: A Python framework for the dynamics of open quantum systems | 2013/04/01 | English | 1,316 |
| PLUMED: A portable plugin for free-energy calculations with molecular dynamics | 2009/10/01 | English | 1,279 |
| GRASP: A general-purpose relativistic atomic structure program | 1989/10/01 | English | 1,269 |
| Linear optical properties of solids within the full-potential linearized augmented planewave method | 2006/07/01 | English | 1,181 |