Watchlist

A list of simulation engines that do not yet meet the relevance criterion of 50 citations/year.

In contrast to the atomistic.software collection, this watchlist does not aim to be exhaustive.

Simulation engines with >50 citations in 2023 (to be added to the list)

• "priroda" "Laikov" (109) - happy to add, but documentation web site is down http://wt.knc.ru/wiki/index.php/Priroda_Documentation
• "Quantum Monte Carlo" "CASINO" (60)

Simulation engines with 20-50 citations in 2023

• "mrcc" "Ganyecz" (48)
• "openmd" (48)
• "ms2" vrabec (48)
• "ORAC" Marchi OR Procacci (46)
• "Gollum" Ferrer (44)
• PWPAW OR ATOMPAW Holzwarth (41)
• "MCCCS Towhee" (41)
• BAGEL Shiozaki (41)
• questaal (40)
• "Perturbo" "Bernardi" (40)
• "ace-molecule" (37)
• "dftk" (24)
• "RMCprofile" "Tucker" (39)
• "cassandra" maginn (39)
• CONQUEST "Miyazaki" "Bowler" (37)
• "Jorgensen" "BOSS" "BOSS program" OR "BOSS software" OR "MCPRO" OR "Tirado-Rives" (39)
• PARSEC Saad (35)
• "neci" "booth" (28)
• WEST (32) https://scholar.google.com/scholar?cites=10135319195087919820&hl=en&as_sdt=0%2C5&as_ylo=2022&as_yhi=2022
• "BigDFT" (38)
• "mdynamix" (23)
• "galamost" (30)
• samson samson-connect.net (24)
• molgw (21)
• horton Verstraelen (31)
• "PAOFLOW" "Nardelli" (25)
• exp-t eliav (22)
• "FLOSIC" (28)
• Qbox Gygi (28)
• "dft-fe" gavini (27)
• NRLMOL Pederson (22)

Simulation engines with <20 citations in 2023

• maps "scienomics" (19)

• Q (14) https://scholar.google.com/scholar?cites=4371251031908136771&hl=en&as_sdt=0%2C5&as_ylo=2023&as_yhi=2023

• ABACUS https://scholar.google.com/scholar?cites=4751737877778511114&as_sdt=2005&sciodt=0,5&hl=en (19)

• "dacapo" "dft" (19)

• "quantemol-n" (16)

• openatom (14)

• rspt alouani OR wills (16)

• Smeagol Lambert (10)

• "gSAFT" (7)

• scigress fqs (14)

• "aimpro" (14)

• "rescu" "guo" "dft" (17)

• "quip" "csanyi" (14)

• imd trebin (9)

• "serenity" "unsleber" (17)

• veloxchem (14)

• "LSDalton" (12)

• abin slavicek (11)

• empire margraf semiempirical

• music gupta (10) https://scholar.google.com/scholar?hl=en&as_sdt=2005&sciodt=0%2C5&cites=17714024534335639668&scipsc=&as_ylo=2022&as_yhi=2022

• "beijing density functional" (10)

• exabyte.io (5)

• dice umrigar (9)

• hilapw (10)

• helfem (3)

• freeon challacombe (2)

• "phase/0" azuma nims (9)

• "pqs-chem" (1)

• pyquante (8)

• rmg "real-space multigrid" (5)

• votca-xtp (8)

• tuckerman piny (2)

• macsimus (4)

• moldy refson (9)

• "moscito" md (2)

• "multipurpose simulation code" snurr (4)

• "sagemd" (1)

• "smmp" hansmann (1)

• hotbit koskinen (2)

• seqquest (8)

• cadpac (8)

• "ASW program package" (0)

• MADNESS (10) https://scholar.google.com/scholar?cites=6215247752500065470&hl=en&as_sdt=0%2C5&as_ylo=2022&as_yhi=2022

• MPQC Janssen (0)

• MOIL Elber (1)

• ERKALE Lehtola (9)

• "SPHInX" "DFT" Boeck (3)

• "PLATO" Horsfield DFT (4)

• "FEASST" Hatch (2)

• "DL Monte" purton (5)

• Bartlett "ACES III" OR "ACES II" OR "ACES4" (7)

• "pyquante" OR "pyquante2" muller (5)

• wiki.fysik.dtu.dk/asap (3)

• ergoscf (9)

• protomol Matthey (0)

• "protoms" (2)

• "siremol" (3)

• "rmgdft" (6)

• "CP-PAW" (4)

• Hondoplus (0)

• ampac semichem (8)

• abalone "agile molecule" (0)

• GOMC nejahi (5)

• "mrchem" (8)

• "ezDyson" (10)

• juliachem (3)

• "m-sparc" matlab (7)

• pwdft.jl (2)

• HelFEM (3)

• x2dhf (1)

• sparrow qcscine (6)

• "hande-qmc" (8)

• chronusq (6)

• pwdft bylaska (2)

• "COSMOS" "U Sternberg" (2)

Out of scope

• 'deepmd-kit' (needs external simulation engine)
• plumed (uses external simulation engine)
• i-pi (uses external simulation engine)
• yaff (ff test code)
• atomistica, KIM (interatomic potentials library used by other simulation engines, e.g. lammps)
• ASE (uses external simulation engines)
• AiiDA (uses external simulation engines)
• Medea "Materials Design" (software environment using VASP/LAMMPS engines)
• "Newton-X" Lischka (framework for non-adiabatic dynamics, interfaced with a variety of engines)
• "spartan" "wavefun.com" (uses Q-Chem for QM calculations)