Codes
Major codes in electronic-structure theory, quantum chemistry, and molecular-dynamics
| Code | Search name(§) | Type | Description | License | Code Family | Citations(§) (2015-19) |
| Gaussian (*,***) |
Frisch
|
WFM, DFT | AE, PP, GTO | C | Atom-centered basis sets | 20000 |
| VASP (*,**,***) | Kresse | DFT, WFM | PP, PW, PAW | C(O) [1] | Plane-wave basis sets | 18700 |
| LAMMPS (*) |
Plimpton
|
FF | G | 12200 | ||
| Gromacs (*) |
Lindahl
|
FF | G | 11400 | ||
| Quantum ESPRESSO (*,**,***) |
Giannozzi
|
DFT, WFM | PP, PW | G(O) | Plane-wave basis sets | 8460 |
| Amber (*) |
Kollman
|
FF | C(O) | 8240 | ||
| ASE/ASAP (*,**) |
Jacobsen
|
FF | G(O) | 7070 | ||
| GROMOS |
Van Gunsteren
|
FF | C(O) | 6720 | ||
| Discovery Studio |
Accelrys
|
FF, DFT | See CHARMM for FF and DMol3 for DFT | C | 6090 | |
| WIEN2k (*,**,***) |
Blaha
|
DFT, WFM | AE, LAPW | C | Linearized augmented plane waves | 5790 |
| CASTEP (*,**,***) |
Payne
|
DFT, WFM | PP, PW, PAW | C [2] | Plane-wave basis sets | 5320 |
| NAMD (*) |
Schulten
|
FF | F(O) | 5220 | ||
| GAMESS (*) |
Gordon
|
WFM, DFT | AE, PSP, GTO | F | Atom-centered basis sets | 4590 |
| MOE |
Chemical Computing Group
|
FF, WFM | See Gaussian, ADF, MOPAC, GAMESS for WFM | C | 4480 | |
| ORCA (*,**) |
Neese
|
WFM, DFT | AE, PP, GTO | F | Atom-centered basis sets | 4300 |
| Molpro |
Werner
|
DFT, WFM | AE, PP, GTO | C | Atom-centered basis sets | 4210 |
| SIESTA (*,**,***) |
Soler
|
DFT | PP, NAO | G | Atom-centered basis sets | 4120 |
| CHARMM |
Karplus
|
FF | C(O) | 3950 | ||
| TURBOMOLE (*,**,***) |
Ahlrichs
|
WFM, DFT | AE, PP, GTO | C | Atom-centered basis sets | 3100 |
| ADF (***) |
Baerends
|
DFT, WFM | AE, STO | C | Atom-centered basis sets | 2790 |
| BOSS |
Jorgensen
|
FF | C(O) | 2700 | ||
| DMol3 (*,**,***) |
Delley
|
DFT | AE, PP, NAO | C | Atom-centered basis sets | 2627 |
| Q-Chem |
Shao
|
WFM, DFT | AE, PP, GTO | C | Atom-centered basis sets | 2450 |
| CRYSTAL (*,***) |
Dovesi
|
DFT, WFM | AE, PP, GTO | C [2,3] | Atom-centered basis sets | 2355 |
| MacroModel |
Schrödinger
|
FF | C | 2230 | ||
| CP2K (**,***) |
Hutter
|
DFT, WFM | AE, PP, GTO, PW | G |
Plane-wave basis sets Atom-centered basis sets |
2200 |
| Dalton |
Ågren
|
WFM | GTO, PP | F | Atom-centered basis sets | 2180 |
| TINKER (*) |
Ponder
|
FF | G | 2080 | ||
| ABINIT (*,**,***) |
Gonze
|
DFT, WFM | PP, PW, WLT | G | Plane-wave basis sets | 1780 |
| GULP |
Gale
|
FF | F [4] | 1700 | ||
| NWChem (*,***) |
Valiev
|
DFT, WFM, FF | AE, PP, GTO, PW, PAW | F(O) |
Plane-wave basis sets Atom-centered basis sets |
1700 |
| MOPAC (***) |
Stewart
|
FF, WFM | PP, STO | F(O)[4] | Atom-centered basis sets | 1630 |
| FEFF (**) |
Rehr
|
Spectroscopy | C | 1550 | ||
| YASARA |
Krieger
|
FF | C | 1530 | ||
| Atomistix ToolKit (ATK) (*,**,***) |
QuantumWise
|
DFT, TB, FF | See VASP, ABINIT, FHI-aims, Quantum ESPRESSO | C | 1450 | |
| ACES III |
Bartlett
|
DFT, WFM | GTO, PP | G | Atom-centered basis sets | 1350 |
| Jaguar |
Schrödinger
|
DFT, HF | AE, PP, GTO, STO | C | Atom-centered basis sets | 1300 |
| MOLCAS |
Lindh
|
WFM, DFT | AE, PP, GTO | C [5] | Atom-centered basis sets | 1270 |
| DL_POLY |
Smith
|
FF | F(O) [4] | 1060 | ||
| octopus (*,**,***) |
Rubio
|
DFT | PP, RS | G | Real-space grids | 1020 |
| WHAT IF |
Vriend
|
FF | C | 911 | ||
| ESPResSo and ESPResso++ (**) |
Holm
|
FF | G(O) | 875 | ||
| GPAW (**,***) |
Mortensen
|
DFT | PP, PW, PAW, RS, NAO | G |
Plane-wave basis sets Atom-centered basis sets Real-space grids |
803 |
| FHI-aims (*,**,***) |
Blum
|
DFT, WFM | AE, NAO | C(O) | Atom-centered basis sets | 777 |
| FoldX |
Serrano
|
FF | F [4] | 775 | ||
| CASINO (**) |
Needs and López Ríos
|
QMC | AE, PP, PW, GTO, STO, NAO | F [4] | Quantum Monte Carlo | 750 |
| CFOUR |
Stanton
|
WFM | AE, PP, GTO | F | Atom-centered basis sets | 745 |
| DIRAC |
Saue
|
DFT, WFM | AE, LAO | F(O) | 632 | |
| CPMD (*,**,***) |
Hutter
|
DFT | PW, PP | F | Plane-wave basis sets | 603 |
| TB-LMTO-ASA (Stuttgart) (*) |
Andersen
|
DFT, TB | AE, LMTO, MTO | F | 569 | |
| OpenMX (***) |
Ozaki
|
DFT | PP, NAO | G | Atom-centered basis sets | 558 |
| Psi4 |
Sherrill
|
WFM, DFT | AE, GTO | F(O) | Atom-centered basis sets | 554 |
| FPLO (**,***) |
Koepernik
|
DFT | AE, NAO | C | Atom-centered basis sets | 538 |
| HOOMD-blue |
Anderson
|
FF | G | 445 | ||
| Yambo (***) |
Marini
|
DFT | PP, PW | G | Plane-wave basis sets | 350 |
| BerkeleyGW (*,**,***) |
Louie
|
WFM | AE, PP, PW, NAO, RS | F(O) |
Atom-centered basis sets Real-space grids |
318 |
| ONETEP (**,***) |
Skylaris
|
DFT | PP, PW | C | Plane-wave basis sets | 308 |
| TeraChem |
Martinez
|
DFT, WFM | AE, PP, GTO | C | Atom-centered basis sets | 294 |
| exciting (*,**,***) |
Draxl
|
DFT | AE, LAPW | G | Linearized augmented plane waves | 253 |
| ACEMD |
Fabritiis
|
FF | C | 244 | ||
| COLUMBUS |
Lischka
|
WFM | AE, GTO | F | Atom-centered basis sets | 218 |
| PARSEC (***) |
Saad
|
DFT | PP, RS | G | Real-space grids | 197 |
| FLEUR (**,***) |
Blügel
|
DFT, WFM | AE, LAPW | F(O) | Linearized augmented plane waves | 193 |
| MCCCS Towhee |
Martin
|
FF | G | 168 | ||
| BigDFT (***) |
Genovese
|
DFT, WFM | PP, WLT | G | Plane-wave basis sets | 161 |
| WEST |
Govoni
|
DFT, WFM | PP, PW | G(O) | Plane-wave basis sets | 152 |
| RMCprofile |
Tucker
|
FF | F | 151 | ||
| COSMOS-software |
Sternberg
|
FF | C | 150 | ||
| PWPAW / ATOMPAW (***) |
Holzwarth
|
DFT | AE, PP, PW, PAW | F(O) | Plane-wave basis sets | 146 |
| Elk (**,***) |
Dewhurst
|
DFT, WFM | AE, LAPW | G | Linearized augmented plane waves | 140 |
| Qbox (***) |
Gygi
|
DFT | PW, PP | G(O) | 137 | |
| ORAC |
Marchi
|
FF | G | 122 | ||
| Smeagol (***) |
Lambert
|
DFT | PP, NAO | F | Atom-centered basis sets | 122 |
| jDFTx / DFT++ (***) |
Sundararaman
|
DFT, WFM | AE, PP, PW | G | Plane-wave basis sets | 112 |
| Q |
Åqvist
|
FF | F(O)[4] | 92 | ||
| CONQUEST O(N) (*,**,***) |
Bowler and Miyazaki
|
DFT, TB | AE, PP, NAO, PW | I | Atom-centered basis sets | 90 |
| MADNESS |
Harrison
|
DFT, WFM | AE, WLT | G | 86 | |
| MOIL |
Elber
|
FF | G | 79 | ||
| NRLMOL |
Pederson
|
DFT | AE, PP, GTO | F | Atom-centered basis sets | 71 |
| LibAtoms / QUIP / GAP |
Csanyi
|
FF, TB | G | 60 | ||
| gSAFT |
PSe
|
FF | C | 59 | ||
| DFTB+ (**) |
Aradi
|
TB | F [4] | 56 | ||
| BAGEL |
Shiozaki
|
DFT, WFM | PP, GTO | G | Atom-centered basis sets | 52 |
| ERKALE |
Lehtola
|
DFT, WFM | AE, GTO | G | Atom-centered basis sets | 46 |
| MPQC |
Janssen
|
WFM, DFT | AE, GTO | G | Atom-centered basis sets | 29 |
| S / PHI / nX (*,**,***) |
Boeck
|
DFT | PP, PW | A | Plane-wave basis sets | 27 |
| RedMD |
Trylska
|
FF | G | 20 | ||
| PLATO (***) |
Horsfield
|
TB, DFT | AE, PP, NAO | I | Atom-centered basis sets | 19 |
| TREMOLO-X |
Griebel
|
FF | I | 8 | ||
| GPIUTMD |
Ziaei-Rad
|
FF | I | 3 | ||
| ASW program package (***) |
Kübler
|
DFT | AE, ASW | A | Linearized augmented plane waves | 1 |
(§) Citations are obtained from Google Scholar, by searching the code name AND the "Search name", in the period 2015-2019. "Search name" is the name of a representative developer, or the company name (shown in italic), that helps narrowing the search to the documents containing reference to the actual code under consideration. By hovering over the "Search name", the actual string used to search in Google Scholar is shown. The search was performed on October 24, 2019. The significance of the citation numbers should not be overrated (as in any citation analysis). For example, young codes that were only developed in the last 9-10 years may have a high gradient of their employment in the community but still have a rather low citation index in the table. Nevertheless, we believe that the general impression provided by the table is correct.
(*) For these codes, some PIs of this CoE have extensive experience with them and in most cases have contributed to the software.
(**) The key developers (they may be among the PIs) collaborate regarding a code-independent data representation.
(***) Codes with optional PBC.
| DFT | Density-functional theory |
| FF | Force field (it may include semiempirical methods like PM6, AM1, MNDO, etc.) |
| QMC | Quantum Monte Carlo |
| TB | Tight binding (it may include DFTB) |
| WFM | Wave-function method |
| Potential (for DFT / WFM / QMC) | AE: All Electron / PSP: pseudopotential (inlcuding also ECP, effective core potential) |
| Basis set (for DFT / WFM / QMC) | PW / GTO / STO / NAO / LAPW / MTO / ASW / RS / LAO / WLT |
| G | GPL or LGPL (includes also GPL compatible licenses, such as Educational Community License or Apache 2) |
| F | Free (other licenses) |
| C | Commercial |
| (O) | Open source |
| I | Individual-basis license (via contacting the authors) |
| [1] | Free for academic use in Austria |
| [2] | Free for academic use in UK |
| [3] | Free demo serial version (max 20 atoms/cell) |
| [4] | Commercial for non-academic use |
| [5] | Version 8.2 will have license G |
| AE | All Electron |
| ASW | Augmented spherical wave |
| DFTB | Density-functional TB |
| GTO | Gaussian-type orbitals |
| LAO | London atomic orbitals |
| LAPW | Linearized augmented planewaves |
| LMTO/MTO | (Linear) muffin-tin orbitals |
| NAO | Numeric atomic-centered orbitals |
| PAW | Projector-augmented wave |
| PBC | periodic boundary condition |
| PP | Pseudopotentials |
| PW | Planewaves |
| RS | Real space |
| STO | Slater-type orbitals |
| TB | Tight binding |
| WLT | Wavelets |