Atomistic Simulation Engines

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	Methods	Tags				Trend
Code Gaussian	Methods WFMDFT	Tags PBCAEGTOPP	Cost	Source	Citations 13900	Trend
Code VASP	Methods DFTWFM	Tags PBCPAWPPPW	Cost	Source	Citations 12700	Trend
Code Gromacs	Methods FF	Tags	Cost	Source	Citations 7410	Trend
Code LAMMPS	Methods FF	Tags	Cost	Source	Citations 4590	Trend
Code ORCA	Methods WFMDFT	Tags AEGTOPP	Cost	Source	Citations 3420	Trend
Code Quantum ESPRESSO	Methods DFTS	Tags PBCPPPW	Cost	Source	Citations 3390	Trend
Code CASTEP	Methods DFTWFM	Tags PBCPAWPPPW	Cost	Source	Citations 3130	Trend
Code Amber	Methods FF	Tags	Cost	Source	Citations 2500	Trend
Code Desmond	Methods FF	Tags	Cost	Source	Citations 2270	Trend
Code WIEN2k	Methods DFTWFM	Tags PBCAELAPW	Cost	Source	Citations 1680	Trend
Code NAMD	Methods FF	Tags	Cost	Source	Citations 1450	Trend
Code CP2K	Methods DFTWFMFF	Tags PBCAEGTOPPPW	Cost	Source	Citations 1380	Trend
Code xTB	Methods TB	Tags	Cost	Source	Citations 1170	Trend
Code OpenMM	Methods FF	Tags	Cost	Source	Citations 1090	Trend
Code MOE	Methods FFWFM	Tags	Cost	Source	Citations 1060	Trend
Code Discovery Studio	Methods FFDFT	Tags	Cost	Source	Citations 1020	Trend
Code BoltzTrap	Methods S	Tags	Cost	Source	Citations 936	Trend
Code CHARMM	Methods FF	Tags	Cost	Source	Citations 907	Trend
Code Wannier90	Methods S	Tags PPPWPBCGTOAEPAW	Cost	Source	Citations 849	Trend
Code MOPAC	Methods FFWFM	Tags PBCPPSTO	Cost	Source	Citations 836	Trend
Code DMol3	Methods DFT	Tags PBCAENAOPP	Cost	Source	Citations 821	Trend
Code ATK/QuantumATK	Methods DFTTBFF	Tags PPPAWNAOPWPBC	Cost	Source	Citations 817	Trend
Code Molpro	Methods DFTWFM	Tags AEGTOPP	Cost	Source	Citations 767	Trend
Code SIESTA	Methods DFT	Tags PBCNAOPP	Cost	Source	Citations 717	Trend
Code GROMOS	Methods FF	Tags	Cost	Source	Citations 620	Trend
Code GAMESS	Methods WFMDFT	Tags AEGTOPP	Cost	Source	Citations 581	Trend
Code ADF	Methods DFTWFM	Tags PBCAESTO	Cost	Source	Citations 561	Trend
Code TURBOMOLE	Methods WFMDFT	Tags PBCAEGTOPP	Cost	Source	Citations 544	Trend
Code Q-Chem	Methods WFMDFT	Tags AEGTOPP	Cost	Source	Citations 516	Trend
Code YASARA	Methods FF	Tags	Cost	Source	Citations 469	Trend
Code Dalton	Methods WFM	Tags GTOPP	Cost	Source	Citations 433	Trend
Code MacroModel	Methods FF	Tags	Cost	Source	Citations 392	Trend
Code PySCF	Methods WFMDFT	Tags GTOPP	Cost	Source	Citations 386	Trend
Code GPAW	Methods DFT	Tags PBCNAOPAWPPPWRS	Cost	Source	Citations 384	Trend
Code TINKER	Methods FF	Tags	Cost	Source	Citations 365	Trend
Code ABINIT	Methods DFTWFM	Tags PBCPPPWWLT	Cost	Source	Citations 361	Trend
Code Octopus	Methods DFT	Tags PBCPPRS	Cost	Source	Citations 357	Trend
Code CRYSTAL	Methods DFTWFM	Tags PBCAEGTOPP	Cost	Source	Citations 337	Trend
Code FoldX	Methods FF	Tags	Cost	Source	Citations 324	Trend
Code Jaguar	Methods DFTWFM	Tags AEGTOPPSTO	Cost	Source	Citations 303	Trend
Code NWChem	Methods DFTWFMFF	Tags PBCAEGTOPAWPPPW	Cost	Source	Citations 279	Trend
Code EPW	Methods S	Tags PBCPPPW	Cost	Source	Citations 268	Trend
Code RASPA	Methods FF	Tags	Cost	Source	Citations 266	Trend
Code FHI-aims	Methods DFTWFM	Tags PBCAENAO	Cost	Source	Citations 242	Trend
Code Psi4	Methods WFMDFT	Tags AEGTO	Cost	Source	Citations 236	Trend
Code FEFF	Methods S	Tags	Cost	Source	Citations 228	Trend
Code Hyperchem	Methods FFWFMDFT	Tags GTOPP	Cost	Source	Citations 223	Trend
Code GULP	Methods FF	Tags	Cost	Source	Citations 218	Trend
Code HOOMD-blue	Methods FF	Tags	Cost	Source	Citations 195	Trend
Code CPMD	Methods DFT	Tags PBCPPPW	Cost	Source	Citations 189	Trend
Code CFOUR	Methods WFM	Tags AEGTOPP	Cost	Source	Citations 184	Trend
Code FPLO	Methods DFT	Tags PBCAENAO	Cost	Source	Citations 181	Trend
Code OpenMolcas	Methods WFMDFT	Tags AEGTOPP	Cost	Source	Citations 179	Trend
Code DIRAC	Methods DFTWFM	Tags AELAO	Cost	Source	Citations 167	Trend
Code OpenMX	Methods DFT	Tags PBCNAOPP	Cost	Source	Citations 167	Trend
Code MOLCAS	Methods WFMDFT	Tags AEGTOPP	Cost	Source	Citations 166	Trend
Code Yambo	Methods S	Tags PBCPPPW	Cost	Source	Citations 140	Trend
Code DL_POLY	Methods FF	Tags	Cost	Source	Citations 134	Trend
Code PWmat	Methods DFTS	Tags PBCPPPWGTO	Cost	Source	Citations 128	Trend
Code BerkeleyGW	Methods S	Tags PBCPPPW	Cost	Source	Citations 125	Trend
Code GPUMD	Methods FF	Tags	Cost	Source	Citations 125	Trend
Code ESPResSo	Methods FF	Tags	Cost	Source	Citations 105	Trend
Code Firefly	Methods WFMDFT	Tags AEGTOPP	Cost	Source	Citations 99	Trend
Code TeraChem	Methods DFT	Tags	Cost	Source	Citations 93	Trend
Code DFTB+	Methods TB	Tags	Cost	Source	Citations 80	Trend
Code JDFTx	Methods DFT	Tags PBCPPPWAE	Cost	Source	Citations 77	Trend
Code Elk	Methods DFTWFM	Tags PBCAELAPW	Cost	Source	Citations 70	Trend
Code ACEMD	Methods FF	Tags	Cost	Source	Citations 60	Trend
Code exciting	Methods DFTWFMS	Tags PBCAELAPW	Cost	Source	Citations 56	Trend
Code FLEUR	Methods DFTWFM	Tags PBCAELAPW	Cost	Source	Citations 56	Trend
Code QMCPACK	Methods QMC	Tags PBCPPPWGTO	Cost	Source	Citations 55	Trend
Code COLUMBUS	Methods DFTWFM	Tags GTOPP	Cost	Source	Citations 46	Trend
Code deMon2k	Methods DFTS	Tags GTOPP	Cost	Source	Citations 45	Trend
Code TB-LMTO-ASA	Methods DFTTB	Tags AE(L)MTO	Cost	Source	Citations 43	Trend
Code ONETEP	Methods DFTWFM	Tags PBCPAWPPPW	Cost	Source	Citations 40	Trend
Code CASINO	Methods QMC	Tags AEGTONAOPPPWSTO	Cost	Source	Citations 36	Trend

Trends in atomistic simulation engines

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Further engines are tracked on the Watchlist.