Atomistic Software Directory

A directory of atomistic simulation software, tools, and libraries for materials science research.

| Software | Methods | Tags | Citations / Data 2025 |
|---|---|---|---:|
| VASP | DFT, WFM | PBC, PAW, PP, PW | 13,200 |
| Gaussian | WFM, DFT | PBC, AE, GTO, PP | 12,500 |
| Gromacs | FF | | 8,140 |
| LAMMPS | FF | | 4,190 |
| ORCA | WFM, DFT | AE, GTO, PP | 3,860 |
| Quantum ESPRESSO | DFT, S | PBC, PP, PW | 3,660 |
| CASTEP | DFT, WFM | PBC, PAW, PP, PW | 3,430 |
| Desmond | FF | | 3,020 |
| Amber | FF | | 2,470 |
| CP2K | DFT, WFM, FF | PBC, AE, GTO, PP, PW | 1,610 |
| xTB | TB | | 1,560 |
| WIEN2k | DFT, WFM | PBC, AE, LAPW | 1,540 |
| NAMD | FF | | 1,230 |
| OpenMM | FF | | 1,100 |
| MOE | FF, WFM | | 975 |
| ATK / QuantumATK | DFT, TB, FF | PP, PAW, NAO, PW, PBC | 950 |
| Wannier90 | S | PP, PW, PBC, GTO, AE, PAW | 913 |
| Discovery Studio | FF, DFT | | 865 |
| MOPAC | FF, WFM | PBC, PP, STO | 801 |
| BoltzTrap | S | | 791 |
| CHARMM | FF | | 774 |
| SIESTA | DFT | PBC, NAO, PP | 723 |
| Molpro | DFT, WFM | AE, GTO, PP | 682 |
| DMol3 | DFT | PBC, AE, NAO, PP | 589 |
| CRYSTAL | DFT, WFM | PBC, AE, GTO, PP | 540 |
| PySCF | WFM, DFT | GTO, PP | 540 |
| GROMOS | FF | | 502 |
| GAMESS | WFM, DFT | AE, GTO, PP | 481 |
| ADF | DFT, WFM | PBC, AE, STO | 468 |
| TURBOMOLE | WFM, DFT | PBC, AE, GTO, PP | 448 |
| Jaguar | DFT, WFM | AE, GTO, PP, STO | 443 |
| YASARA | FF | | 403 |
| Dalton | WFM | GTO, PP | 402 |
| MacroModel | FF | | 398 |
| Octopus | DFT | PBC, PP, RS | 388 |
| ABINIT | DFT, WFM | PBC, PP, PW, WLT | 372 |
| Q-Chem | WFM, DFT | AE, GTO, PP | 370 |
| FoldX | FF | | 348 |
| EPW | S | PBC, PP, PW | 319 |
| TINKER | FF | | 319 |
| GPAW | DFT | PBC, NAO, PAW, PP, PW, RS | 290 |
| FHI-aims | DFT, WFM | PBC, AE, NAO | 285 |
| GPUMD | FF | | 272 |
| RASPA | FF | | 260 |
| OpenMolcas | WFM, DFT | AE, GTO, PP | 257 |
| NWChem | DFT, WFM, FF | PBC, AE, GTO, PAW, PP, PW | 256 |
| Psi4 | WFM, DFT | AE, GTO | 242 |
| HOOMD-blue | FF | | 221 |
| DIRAC | DFT, WFM | AE, LAO | 218 |
| MOLCAS | WFM, DFT | AE, GTO, PP | 207 |
| OpenMX | DFT | PBC, NAO, PP | 169 |
| HyperChem | FF, WFM, DFT | GTO, PP | 168 |
| CPMD | DFT | PBC, PP, PW | 167 |
| BerkeleyGW | S | PBC, PP, PW | 162 |
| FEFF | S | | 160 |
| GULP | FF | | 156 |
| CFOUR | WFM | AE, GTO, PP | 152 |
| PWmat | DFT, S | PBC, PP, PW, GTO | 152 |
| FPLO | DFT | PBC, AE, NAO | 146 |
| Yambo | S | PBC, PP, PW | 145 |
| DL_POLY | FF | | 142 |
| JAX-MD | FF | | 101 |
| ESPResSo | FF | | 98 |
| TeraChem | DFT | | 98 |
| BDF | WFM, DFT | AE, GTO, PP | 94 |
| Firefly | WFM, DFT | AE, GTO, PP | 84 |
| TorchMD | FF | | 84 |
| DFTB+ | TB | | 82 |
| JDFTx | DFT | PBC, PP, PW, AE | 78 |
| PERTURBO | S | PBC, PP, PW | 72 |
| CASINO | QMC | AE, GTO, NAO, PP, PW, STO | 67 |
| QMCPACK | QMC | PBC, PP, PW, GTO | 67 |
| COLUMBUS | DFT, WFM | GTO, PP | 66 |
| exciting | DFT, WFM, S | PBC, AE, LAPW | 62 |
| ACEMD | FF | | 61 |
| FLEUR | DFT, WFM | PBC, AE, LAPW | 60 |
| Elk | DFT, WFM | PBC, AE, LAPW | 53 |
| MRCC | WFM, DFT | AE, GTO, PP | 53 |
| deMon2k | DFT, S | GTO, PP | 48 |
| WEST | WFM | PBC, PP, PW | 41 |
| TB-LMTO-ASA | DFT, TB | AE, LMTO | 40 |
| ONETEP | DFT, WFM | PBC, PAW, PP, PW | 38 |