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 2022 (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

Simulation engines with 20-50 citations in 2022

• "mrcc" "Ganyecz" (45)
• "ace-molecule" (47)
• "ORAC" Marchi OR Procacci (39)
• "Quantum Monte Carlo" "CASINO" (41)
• BAGEL Shiozaki (39)
• dftk (40)
• "RMCprofile" "Tucker" (43)
• "Perturbo" "Bernardi" (35)
• CONQUEST "Miyazaki" "Bowler" (36)
• "Gollum" Ferrer (42)
• "Jorgensen" "BOSS" "BOSS program" OR "BOSS software" OR "MCPRO" OR "Tirado-Rives" (36)
• PARSEC Saad (33)
• "neci" "booth" (28)
• WEST (33) https://scholar.google.com/scholar?cites=10135319195087919820&hl=en&as_sdt=0%2C5&as_ylo=2022&as_yhi=2022
• PWPAW OR ATOMPAW Holzwarth (26)
• BigDFT Genovese (27)
• maps "scienomics" (39)
• "mdynamix" (26)
• questaal (26)
• "galamost" (25)
• Q (21) https://scholar.google.com/scholar?cites=4371251031908136771&hl=en&as_sdt=0%2C5&as_ylo=2022&as_yhi=2022
• "openmd" (25)
• samson samson-connect.net (20)

Simulation engines with <20 citations in 2022

• "dacapo" "dft" (19)
• "quantemol-n" (19)
• molgw (19)
• openatom (18)
• horton Verstraelen (18)
• "PAOFLOW" "Nardelli" (17)
• rspt alouani OR wills (16)
• exp-t eliav (15)
• "FLOSIC" (15)
• "MCCCS Towhee" (19)
• Qbox Gygi (19)
• "ms2" vrabec (18)
• Smeagol Lambert (17)
• "gSAFT" (15)
• scigress fqs (15)
• "cassandra" maginn (16)
• "aimpro" (16)
• "rescu" "guo" "dft" (16)
• "dft-fe" gavini (16)
• "quip" "csanyi"
• imd trebin (14)
• NRLMOL Pederson (13)
• "serenity" "unsleber" (13)
• veloxchem (12)
• "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)