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Leopold Talirz edited this page Aug 29, 2025 · 47 revisions

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 2024 (to be added to the list)

Simulation engines with 20-50 citations in 2024

  • "ms2" vrabec (25)
  • "ORAC" Marchi OR Procacci (33)
  • "Gollum" Ferrer (42)
  • PWPAW OR ATOMPAW Holzwarth (41)
  • "MCCCS Towhee" (40)
  • BAGEL Shiozaki (46)
  • questaal (38)
  • "ace-molecule" (37)
  • "dftk" (23)
  • "cassandra" maginn (28)
  • CONQUEST "Miyazaki" "Bowler" (31)
  • "Jorgensen" "BOSS" "BOSS program" OR "BOSS software" OR "MCPRO" OR "Tirado-Rives" (30)
  • PARSEC Saad (37)
  • "neci" "booth" (19)
  • "BigDFT" (40)
  • "mdynamix" (29)
  • "galamost" (37)
  • samson samson-connect.net (17)
  • molgw (25)
  • horton Verstraelen (43)
  • "PAOFLOW" "Nardelli" (20)
  • exp-t eliav (23)
  • "FLOSIC" (23)
  • Qbox Gygi (33)
  • "dft-fe" gavini (34)
  • maps "scienomics" (35)
  • openatom (26)
  • "beijing density functional" (24)
  • ABACUS (39) https://scholar.google.com/scholar?hl=en&as_sdt=2005&sciodt=0%2C5&cites=4751737877778511114&scipsc=&as_ylo=2024&as_yhi=2024

Simulation engines with <20 citations in 2023 (still to be updated)

  • torchsim cohen (2)
  • "molly.jl" (3)

  • Q (10) https://scholar.google.com/scholar?cites=4371251031908136771&hl=en&as_sdt=0%2C5&as_ylo=2024&as_yhi=2024

  • NRLMOL Pederson (13)

  • "dacapo" "dft" (7)

  • "quantemol-n" (16)

  • chronusq (12)

  • "rescu" "guo" "dft" (16)

  • "quip" "csanyi" (11)

  • "serenity" "unsleber" (18)

  • "phase/0" azuma nims (4)

  • pyquante (6)

  • "openmd" "gezelter" (3)

  • rspt alouani OR wills (16)

  • Smeagol Lambert (10)

  • "gSAFT" (7)

  • scigress fqs (14)

  • "aimpro" (14)

  • imd trebin (9)

  • "mat3ra" OR "exabyte.io" (11)

  • 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

  • dice umrigar (9)

  • hilapw (10)

  • helfem (3)

  • freeon challacombe (2)

  • "SPHInX" "DFT" Boeck (2)

  • juliachem (1)

  • "pqs-chem" (1)

  • 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)

  • "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)

  • "m-sparc" matlab (7)

  • pwdft.jl (2)

  • HelFEM (3)

  • x2dhf (1)

  • sparrow qcscine (6)

  • "hande-qmc" (8)

  • 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)
  • "RMCprofile" "Tucker" (reverse Monte Carlo, no energy function)
  • Schroedinger (uses Quantum ESPRESSO, Desmond, MacroModel)
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