Compare
Beside the Open-Source Engines, Not Behind a Slogan
Where results overlap they agree. Where the open-source programs are wider, we say so. What we add is the workspace and the proof.
Side by Side, Honestly
26 programs, open-source and proprietary, across quantum chemistry, materials, semiempirical methods, molecular dynamics, cheminformatics and visualisation, each column checked against the program's own documentation.
| Capability | AiMolSim | PySCF | Psi4 | NWChem | OpenMolcas | CP2K | Quantum ESPRESSO | ABINIT | xtb | DFTB+ | MOPAC | OpenMM | GROMACS | LAMMPS | AmberTools | RDKit | Open Babel | Avogadro 2 | ORCA | Gaussian 16 | Q-Chem | VASP | TURBOMOLE | Molpro | AMS (ADF) | Jaguar |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Electronic Structure | ||||||||||||||||||||||||||
| Hartree-Fock | AiMolSim: Yes, STO-3G to Ar, 6-31G, def2 to Kr | PySCF: Yes | Psi4: Yes | NWChem: Yes | OpenMolcas: Yes | CP2K: Yes | Quantum ESPRESSO: Partial, Exact exchange in hybrids | ABINIT: Partial, Via hybrid machinery | xtb: No | DFTB+: No | MOPAC: Not a core feature, Within semiempirical models | OpenMM: No | GROMACS: No | LAMMPS: No | AmberTools: Partial, QUICK, ab initio | RDKit: No | Open Babel: No | Avogadro 2: Outside the program, Input generator | ORCA: Yes | Gaussian 16: Yes | Q-Chem: Yes | VASP: Yes | TURBOMOLE: Yes | Molpro: Yes | AMS (ADF): Yes | Jaguar: Not confirmed in official docs |
| DFT, LDA and GGA | AiMolSim: Yes, LDA, BLYP, PBE with gradients | PySCF: Yes | Psi4: Yes | NWChem: Yes | OpenMolcas: Yes | CP2K: Yes | Quantum ESPRESSO: Yes, Plane waves | ABINIT: Yes, Plane waves, PAW | xtb: No | DFTB+: Partial, DFTB approximation | MOPAC: No | OpenMM: No | GROMACS: No | LAMMPS: No | AmberTools: Not confirmed in official docs | RDKit: No | Open Babel: No | Avogadro 2: Outside the program, Input generator | ORCA: Yes | Gaussian 16: Yes | Q-Chem: Yes, 200+ functionals | VASP: Yes, LDA, GGA, meta-GGA | TURBOMOLE: Yes | Molpro: Yes | AMS (ADF): Yes | Jaguar: Yes |
| Hybrid Functionals | AiMolSim: Planned, Waits for source papers | PySCF: Yes | Psi4: Yes | NWChem: Yes | OpenMolcas: Not confirmed in official docs | CP2K: Yes | Quantum ESPRESSO: Yes, PBE0, B3LYP, HSE | ABINIT: Yes, PBE0, HSE | xtb: No | DFTB+: Partial, Long-range corrected DFTB | MOPAC: No | OpenMM: No | GROMACS: No | LAMMPS: No | AmberTools: Not confirmed in official docs | RDKit: No | Open Babel: No | Avogadro 2: Outside the program, Input generator | ORCA: Yes | Gaussian 16: Yes, B3LYP and more | Q-Chem: Yes | VASP: Yes | TURBOMOLE: Yes | Molpro: Not confirmed in official docs | AMS (ADF): Yes | Jaguar: Not confirmed in official docs |
| Dispersion Correction | AiMolSim: Partial, DFT-D2 | PySCF: Yes, D3 via extension | Psi4: Yes, D2 built in, D3 external | NWChem: Yes | OpenMolcas: Not confirmed in official docs | CP2K: Yes | Quantum ESPRESSO: Yes, D2, D3, TS, XDM | ABINIT: Yes, D2, D3 | xtb: Yes, Built into GFN | DFTB+: Not confirmed in official docs | MOPAC: Not confirmed in official docs | OpenMM: No | GROMACS: No | LAMMPS: Not a core feature | AmberTools: Not confirmed in official docs | RDKit: No | Open Babel: No | Avogadro 2: No | ORCA: Yes | Gaussian 16: Yes, GD2, GD3, GD3BJ | Q-Chem: Yes | VASP: Yes, D2, D3, D4, vdW-DF | TURBOMOLE: Yes, D3, D4 | Molpro: Not confirmed in official docs | AMS (ADF): Yes, D3(BJ), D4 | Jaguar: Yes |
| MP2 and Coupled Cluster | AiMolSim: Planned | PySCF: Yes | Psi4: Yes | NWChem: Yes | OpenMolcas: Yes, MP2, CCSDT | CP2K: Partial, MP2 and RPA | Quantum ESPRESSO: No | ABINIT: No | xtb: No | DFTB+: No | MOPAC: No | OpenMM: No | GROMACS: No | LAMMPS: No | AmberTools: No | RDKit: No | Open Babel: No | Avogadro 2: Outside the program | ORCA: Yes | Gaussian 16: Yes, MP2, CCSD(T) | Q-Chem: Partial, MP2 confirmed | VASP: Partial, MP2 | TURBOMOLE: Yes, MP2, CC2, CCSD(T) | Molpro: Yes, CCSD(T)-F12, PNO | AMS (ADF): Partial, MP2 | Jaguar: Not confirmed in official docs |
| Multireference (CASSCF) | AiMolSim: Planned | PySCF: Yes, CASSCF, NEVPT2 | Psi4: Yes, CASSCF | NWChem: Not confirmed in official docs | OpenMolcas: Yes, CASSCF, CASPT2 | CP2K: Partial, Active-space embedding | Quantum ESPRESSO: No | ABINIT: No | xtb: No | DFTB+: No | MOPAC: Not confirmed in official docs | OpenMM: No | GROMACS: No | LAMMPS: No | AmberTools: No | RDKit: No | Open Babel: No | Avogadro 2: Outside the program | ORCA: Yes, CASSCF, NEVPT2 | Gaussian 16: Yes, CASSCF | Q-Chem: Yes, CASSCF, RAS-SF | VASP: Not confirmed in official docs | TURBOMOLE: Not confirmed in official docs | Molpro: Yes, MCSCF, MRCI, CASPT2 | AMS (ADF): Not confirmed in official docs | Jaguar: Not confirmed in official docs |
| Excited States | AiMolSim: Planned | PySCF: Yes, TDDFT, EOM-CC | Psi4: Yes, TDDFT, EOM-CC | NWChem: Yes, TDDFT, EOM-CC | OpenMolcas: Yes, CASPT2 | CP2K: Yes, TDDFPT | Quantum ESPRESSO: Yes, TDDFPT | ABINIT: Yes, TDDFT, GW, BSE | xtb: No | DFTB+: Yes, TD-DFTB | MOPAC: Not confirmed in official docs | OpenMM: No | GROMACS: No | LAMMPS: No | AmberTools: No | RDKit: No | Open Babel: No | Avogadro 2: Outside the program | ORCA: Yes, TDDFT, EOM | Gaussian 16: Yes, TD-DFT, EOM-CCSD | Q-Chem: Yes, TDDFT and more | VASP: Yes, TDDFT, GW, BSE | TURBOMOLE: Yes, TDDFT, ADC(2), CC2 | Molpro: Yes, EOM-CCSD, TD-DFT | AMS (ADF): Yes, TDDFT | Jaguar: Not confirmed in official docs |
| Semiempirical, Tight Binding | AiMolSim: Planned | PySCF: Not a core feature | Psi4: No | NWChem: No | OpenMolcas: No | CP2K: Yes | Quantum ESPRESSO: No | ABINIT: No | xtb: Yes, GFN1, GFN2 | DFTB+: Yes, DFTB, xTB | MOPAC: Yes, AM1, PM6, PM7 | OpenMM: No | GROMACS: No | LAMMPS: Not confirmed in official docs | AmberTools: Yes, Semiempirical, DFTB | RDKit: No | Open Babel: No | Avogadro 2: No | ORCA: Yes | Gaussian 16: Yes, AM1, PM3, PM6, PM7 | Q-Chem: Yes, xTB | VASP: Not confirmed in official docs | TURBOMOLE: Yes, GFN2-xTB | Molpro: Not confirmed in official docs | AMS (ADF): Yes, MOPAC, DFTB | Jaguar: Not confirmed in official docs |
| ECPs and Relativistic Methods | AiMolSim: Planned | PySCF: Yes, ECP, X2C | Psi4: Yes, ECP, X2C | NWChem: Yes, ECP, ZORA, DKH | OpenMolcas: Not confirmed in official docs | CP2K: Yes, Pseudopotentials | Quantum ESPRESSO: Yes, Pseudopotentials, spin-orbit | ABINIT: Yes, PAW, spin-orbit | xtb: No | DFTB+: Not confirmed in official docs | MOPAC: No | OpenMM: No | GROMACS: No | LAMMPS: No | AmberTools: No | RDKit: No | Open Babel: No | Avogadro 2: No | ORCA: Yes, ECP, ZORA, DKH, X2C | Gaussian 16: Yes, ECP, DKH | Q-Chem: Yes, ECP, X2C | VASP: Partial, PAW, spin-orbit | TURBOMOLE: Yes, ECP, X2C, SOC | Molpro: Yes, ECP, DKH | AMS (ADF): Yes, ZORA | Jaguar: Not confirmed in official docs |
| Geometry Optimisation | AiMolSim: Yes, Hartree-Fock and DFT | PySCF: Yes, Via extension | Psi4: Yes | NWChem: Yes | OpenMolcas: Yes | CP2K: Yes | Quantum ESPRESSO: Yes | ABINIT: Yes | xtb: Yes | DFTB+: Yes | MOPAC: Yes | OpenMM: Yes, Minimisation | GROMACS: Yes, Minimisation | LAMMPS: Yes, Minimisation | AmberTools: Yes, Minimisation | RDKit: Yes, Force field | Open Babel: Yes, Force field | Avogadro 2: Yes, Force field | ORCA: Yes | Gaussian 16: Yes | Q-Chem: Yes | VASP: Yes | TURBOMOLE: Yes | Molpro: Yes | AMS (ADF): Yes | Jaguar: Yes |
| Transition States, IRC, NEB | AiMolSim: Planned | PySCF: Partial, Via extension | Psi4: Yes, Optking TS, IRC | NWChem: Yes, Saddle, NEB | OpenMolcas: Not confirmed in official docs | CP2K: Yes, NEB, dimer | Quantum ESPRESSO: Yes, NEB | ABINIT: Yes, NEB, string | xtb: Partial, Path finder | DFTB+: Not a core feature | MOPAC: Not confirmed in official docs | OpenMM: Not a core feature | GROMACS: Not a core feature | LAMMPS: Yes, NEB | AmberTools: Not a core feature | RDKit: No | Open Babel: No | Avogadro 2: No | ORCA: Yes, OptTS, IRC, NEB-TS | Gaussian 16: Yes, TS, IRC | Q-Chem: Yes, TS, IRC | VASP: Yes, NEB | TURBOMOLE: Yes | Molpro: Not confirmed in official docs | AMS (ADF): Yes | Jaguar: Yes |
| Frequencies, Thermochemistry | AiMolSim: Yes, Hartree-Fock and DFT | PySCF: Yes | Psi4: Yes | NWChem: Yes | OpenMolcas: Yes | CP2K: Yes | Quantum ESPRESSO: Yes, Phonons | ABINIT: Yes, DFPT phonons | xtb: Yes | DFTB+: Partial, Vibrational modes | MOPAC: Not confirmed in official docs | OpenMM: No | GROMACS: Partial, Normal modes | LAMMPS: Not a core feature | AmberTools: Not confirmed in official docs | RDKit: No | Open Babel: No | Avogadro 2: Outside the program | ORCA: Yes | Gaussian 16: Partial, Frequencies listed | Q-Chem: Yes | VASP: Partial, Phonons | TURBOMOLE: Yes, Analytic | Molpro: Partial, Harmonic | AMS (ADF): Yes, Frequencies, phonons | Jaguar: Partial, Analytic second derivatives |
| NMR Properties | AiMolSim: Planned | PySCF: Not confirmed in official docs | Psi4: No, Via CFOUR only | NWChem: Yes | OpenMolcas: Not confirmed in official docs | CP2K: Yes | Quantum ESPRESSO: Partial, GIPAW package | ABINIT: Not confirmed in official docs | xtb: No | DFTB+: No | MOPAC: No | OpenMM: No | GROMACS: No | LAMMPS: No | AmberTools: Not a core feature | RDKit: No | Open Babel: No | Avogadro 2: Outside the program | ORCA: Yes | Gaussian 16: Yes, GIAO | Q-Chem: Yes, Shifts, J-couplings | VASP: Yes, Chemical shifts | TURBOMOLE: Yes | Molpro: Yes | AMS (ADF): Yes | Jaguar: Yes |
| Implicit Solvation | AiMolSim: Planned | PySCF: Yes, ddCOSMO, PCM | Psi4: Yes, PCM | NWChem: Yes, COSMO | OpenMolcas: Not confirmed in official docs | CP2K: Yes, SCCS | Quantum ESPRESSO: Partial, Environ plugin | ABINIT: No | xtb: Yes, GBSA, ALPB | DFTB+: Not confirmed in official docs | MOPAC: Yes, COSMO | OpenMM: Yes, GBSA | GROMACS: No | LAMMPS: Partial, Implicit pair styles | AmberTools: Yes, GB, PBSA | RDKit: No | Open Babel: No | Avogadro 2: No | ORCA: Yes, CPCM, SMD | Gaussian 16: Yes, PCM, SMD | Q-Chem: Yes | VASP: Not confirmed in official docs | TURBOMOLE: Yes, COSMO | Molpro: Yes, COSMO | AMS (ADF): Yes, COSMO, SM12 | Jaguar: Yes |
| Simulation and Molecules | ||||||||||||||||||||||||||
| Periodic Systems | AiMolSim: Planned | PySCF: Yes | Psi4: No | NWChem: Yes, Plane waves | OpenMolcas: No | CP2K: Yes | Quantum ESPRESSO: Yes | ABINIT: Yes | xtb: Yes | DFTB+: Yes | MOPAC: Yes, 1D, 2D, 3D | OpenMM: Yes | GROMACS: Yes | LAMMPS: Yes | AmberTools: Yes, PME | RDKit: No | Open Babel: No | Avogadro 2: Not a core feature | ORCA: No | Gaussian 16: Yes, 1D, 2D, 3D | Q-Chem: Yes, GPW | VASP: Yes, Plane waves, PAW | TURBOMOLE: Yes, riper | Molpro: Not confirmed in official docs | AMS (ADF): Yes, BAND | Jaguar: Not confirmed in official docs |
| Molecular Mechanics | AiMolSim: Yes, MMFF94, heteroaromatics | PySCF: No | Psi4: No | NWChem: Yes | OpenMolcas: Not confirmed in official docs | CP2K: Yes, AMBER, CHARMM | Quantum ESPRESSO: No | ABINIT: No | xtb: Yes, GFN-FF | DFTB+: No | MOPAC: No | OpenMM: Yes | GROMACS: Yes | LAMMPS: Yes | AmberTools: Yes, GAFF2 | RDKit: Yes, MMFF94, UFF | Open Babel: Yes, MMFF94, UFF, GAFF | Avogadro 2: Yes | ORCA: Yes, Own MM module | Gaussian 16: Yes, Amber, DREIDING, UFF | Q-Chem: Partial, Via CHARMM, EFP | VASP: Partial, Machine-learned force fields | TURBOMOLE: Yes, UFF | Molpro: Not confirmed in official docs | AMS (ADF): Yes, UFF, GAFF, ReaxFF | Jaguar: Not confirmed in official docs |
| Molecular Dynamics | AiMolSim: Planned | PySCF: Yes, Born-Oppenheimer | Psi4: No | NWChem: Yes | OpenMolcas: Yes, Surface hopping | CP2K: Yes | Quantum ESPRESSO: Yes, Car-Parrinello, BO | ABINIT: Yes, Ab initio MD | xtb: Yes | DFTB+: Yes, BOMD, XLBOMD | MOPAC: Not confirmed in official docs | OpenMM: Yes | GROMACS: Yes | LAMMPS: Yes | AmberTools: Yes, sander | RDKit: No | Open Babel: No | Avogadro 2: No | ORCA: Yes, Born-Oppenheimer | Gaussian 16: Yes, BOMD, ADMP | Q-Chem: Yes, Ab initio MD | VASP: Yes | TURBOMOLE: Yes, Ab initio MD | Molpro: Partial, Multiple spawning | AMS (ADF): Yes | Jaguar: Not confirmed in official docs |
| QM/MM | AiMolSim: Planned | PySCF: Yes | Psi4: No | NWChem: Yes | OpenMolcas: Yes | CP2K: Yes | Quantum ESPRESSO: No | ABINIT: No | xtb: Not a core feature | DFTB+: Not confirmed in official docs | MOPAC: Not confirmed in official docs | OpenMM: Not a core feature | GROMACS: Yes, Via CP2K interface | LAMMPS: Partial, QMMM fix, MDI | AmberTools: Yes | RDKit: No | Open Babel: No | Avogadro 2: No | ORCA: Yes | Gaussian 16: Yes, ONIOM | Q-Chem: Yes | VASP: Not confirmed in official docs | TURBOMOLE: Yes, Embedding | Molpro: Yes, Interfaces | AMS (ADF): Yes | Jaguar: Not confirmed in official docs |
| Cheminformatics | AiMolSim: Yes, MOL, SDF, PDB files | PySCF: No | Psi4: No | NWChem: No | OpenMolcas: No | CP2K: No | Quantum ESPRESSO: No | ABINIT: No | xtb: No | DFTB+: No | MOPAC: No | OpenMM: No | GROMACS: No | LAMMPS: No | AmberTools: Not a core feature, Atom typing | RDKit: Yes | Open Babel: Yes | Avogadro 2: Partial, Via Open Babel | ORCA: No | Gaussian 16: Not confirmed in official docs | Q-Chem: Not confirmed in official docs | VASP: Not confirmed in official docs | TURBOMOLE: Not confirmed in official docs | Molpro: Not confirmed in official docs | AMS (ADF): Not confirmed in official docs | Jaguar: Not confirmed in official docs |
| Workspace and Trust | ||||||||||||||||||||||||||
| Graphical Workspace | AiMolSim: Yes, Browser, 3D viewer | PySCF: No, Python library | Psi4: No, Python, input files | NWChem: No, Input files | OpenMolcas: No, Input files | CP2K: No, Input files | Quantum ESPRESSO: No, Input files | ABINIT: No, Input files | xtb: No, Command line | DFTB+: No, Input files | MOPAC: No, Input files | OpenMM: No, Python library | GROMACS: No, Command line | LAMMPS: Partial, Separate LAMMPS-GUI | AmberTools: Not confirmed in official docs | RDKit: No, Python library | Open Babel: No, Command line | Avogadro 2: Yes, Desktop | ORCA: No, Input files | Gaussian 16: Partial, Separate GaussView | Q-Chem: Partial, IQmol | VASP: Not confirmed in official docs | TURBOMOLE: Yes, TmoleX | Molpro: Yes, iMolpro, gmolpro | AMS (ADF): Yes, AMSGUI | Jaguar: Partial, Maestro |
| GPU Acceleration | AiMolSim: Partial, CUDA kernels, CPU faster today | PySCF: Partial, gpu4pyscf extension | Psi4: Partial, BrianQC interface | NWChem: Partial, Coupled cluster | OpenMolcas: Not confirmed in official docs | CP2K: Yes | Quantum ESPRESSO: Yes | ABINIT: Not confirmed in official docs | xtb: Not confirmed in official docs | DFTB+: Not confirmed in official docs | MOPAC: Not confirmed in official docs | OpenMM: Yes, CUDA, OpenCL | GROMACS: Yes | LAMMPS: Yes, GPU, KOKKOS | AmberTools: Partial, pbsa | RDKit: No | Open Babel: No | Avogadro 2: No | ORCA: Not confirmed in official docs | Gaussian 16: Yes | Q-Chem: Partial, RI-MP2 | VASP: Yes, OpenACC | TURBOMOLE: Yes | Molpro: Not confirmed in official docs | AMS (ADF): Not confirmed in official docs | Jaguar: Not confirmed in official docs |
| Parallel Across Servers (MPI) | AiMolSim: Planned, HPC mode designed | PySCF: Not confirmed in official docs | Psi4: No, Shared memory only | NWChem: Yes, Global Arrays | OpenMolcas: Yes, Global Arrays, MPI | CP2K: Yes, MPI | Quantum ESPRESSO: Yes, MPI, multi-node | ABINIT: Yes, MPI | xtb: No, OpenMP only | DFTB+: Yes, MPI, ScaLAPACK | MOPAC: Not confirmed in official docs | OpenMM: No, One computer, multi-GPU | GROMACS: Yes, MPI, multi-node | LAMMPS: Yes, MPI | AmberTools: Not confirmed in official docs | RDKit: Not confirmed in official docs | Open Babel: Not confirmed in official docs | Avogadro 2: Not a core feature | ORCA: Yes, OpenMPI, multi-node | Gaussian 16: Partial, Linda, sold separately | Q-Chem: Not confirmed in official docs | VASP: Yes, MPI, multi-node | TURBOMOLE: Yes, MPI clusters | Molpro: Partial, Density fitting, PNO only | AMS (ADF): Yes, mpirun, multi-host | Jaguar: Not confirmed in official docs |
| AI Plans, You Approve | AiMolSim: Yes | PySCF: No | Psi4: No | NWChem: No | OpenMolcas: No | CP2K: No | Quantum ESPRESSO: No | ABINIT: No | xtb: No | DFTB+: No | MOPAC: No | OpenMM: No | GROMACS: No | LAMMPS: No | AmberTools: No | RDKit: No | Open Babel: No | Avogadro 2: No | ORCA: Not confirmed in official docs | Gaussian 16: Not confirmed in official docs | Q-Chem: Not confirmed in official docs | VASP: Not confirmed in official docs | TURBOMOLE: Not confirmed in official docs | Molpro: Not confirmed in official docs | AMS (ADF): Not confirmed in official docs | Jaguar: Not confirmed in official docs |
| Provenance on Every Result | AiMolSim: Yes, Engine, data checksums, sources | PySCF: No | Psi4: No | NWChem: No | OpenMolcas: No | CP2K: No | Quantum ESPRESSO: No | ABINIT: No | xtb: No | DFTB+: No | MOPAC: No | OpenMM: No | GROMACS: No | LAMMPS: No | AmberTools: No | RDKit: No | Open Babel: No | Avogadro 2: No | ORCA: Not confirmed in official docs | Gaussian 16: Not confirmed in official docs | Q-Chem: Not confirmed in official docs | VASP: Not confirmed in official docs | TURBOMOLE: Not confirmed in official docs | Molpro: Not confirmed in official docs | AMS (ADF): Not confirmed in official docs | Jaguar: Not confirmed in official docs |
| Agreement with AiMolSim | AiMolSim: Yes, Cross-engine tests | PySCF: Yes, 419 of 419 | Psi4: Yes, 93 of 93 | NWChem: Not tested by us | OpenMolcas: Not tested by us | CP2K: Not tested by us | Quantum ESPRESSO: Not tested by us | ABINIT: Not tested by us | xtb: Not tested by us | DFTB+: Not tested by us | MOPAC: Not tested by us | OpenMM: Not tested by us | GROMACS: Not tested by us | LAMMPS: Not tested by us | AmberTools: Not tested by us | RDKit: Yes, 906 of 907 | Open Babel: Yes, 597 of 600 | Avogadro 2: Not tested by us | ORCA: Not tested by us | Gaussian 16: Not tested by us | Q-Chem: Not tested by us | VASP: Not tested by us | TURBOMOLE: Not tested by us | Molpro: Not tested by us | AMS (ADF): Not tested by us | Jaguar: Not tested by us |
| Platform | ||||||||||||||||||||||||||
| Cluster Job Scheduling | AiMolSim: Yes, Queue, reservations, split runs | PySCF: Outside the program | Psi4: Outside the program | NWChem: Outside the program | OpenMolcas: Outside the program | CP2K: Outside the program | Quantum ESPRESSO: Outside the program | ABINIT: Outside the program | xtb: Outside the program | DFTB+: Outside the program | MOPAC: Outside the program | OpenMM: Outside the program | GROMACS: Outside the program | LAMMPS: Outside the program | AmberTools: Outside the program | RDKit: Outside the program | Open Babel: Outside the program | Avogadro 2: Outside the program | ORCA: Not confirmed in official docs | Gaussian 16: Not confirmed in official docs | Q-Chem: Not confirmed in official docs | VASP: Not confirmed in official docs | TURBOMOLE: Not confirmed in official docs | Molpro: Not confirmed in official docs | AMS (ADF): Not confirmed in official docs | Jaguar: Not confirmed in official docs |
| Server Management Console | AiMolSim: Yes, Pair, update, remote desktop, terminal | PySCF: Outside the program | Psi4: Outside the program | NWChem: Outside the program | OpenMolcas: Outside the program | CP2K: Outside the program | Quantum ESPRESSO: Outside the program | ABINIT: Outside the program | xtb: Outside the program | DFTB+: Outside the program | MOPAC: Outside the program | OpenMM: Outside the program | GROMACS: Outside the program | LAMMPS: Outside the program | AmberTools: Outside the program | RDKit: Outside the program | Open Babel: Outside the program | Avogadro 2: Outside the program | ORCA: Not confirmed in official docs | Gaussian 16: Not confirmed in official docs | Q-Chem: Not confirmed in official docs | VASP: Not confirmed in official docs | TURBOMOLE: Not confirmed in official docs | Molpro: Not confirmed in official docs | AMS (ADF): Not confirmed in official docs | Jaguar: Not confirmed in official docs |
| AI Model Management | AiMolSim: Yes, Local, Bridge, cloud models | PySCF: No | Psi4: No | NWChem: No | OpenMolcas: No | CP2K: No | Quantum ESPRESSO: No | ABINIT: No | xtb: No | DFTB+: No | MOPAC: No | OpenMM: No | GROMACS: No | LAMMPS: No | AmberTools: No | RDKit: No | Open Babel: No | Avogadro 2: No | ORCA: Not confirmed in official docs | Gaussian 16: Not confirmed in official docs | Q-Chem: Not confirmed in official docs | VASP: Not confirmed in official docs | TURBOMOLE: Not confirmed in official docs | Molpro: Not confirmed in official docs | AMS (ADF): Not confirmed in official docs | Jaguar: Not confirmed in official docs |
| RAG, Vector Database | AiMolSim: Yes, Hybrid keyword and vector search | PySCF: No | Psi4: No | NWChem: No | OpenMolcas: No | CP2K: No | Quantum ESPRESSO: No | ABINIT: No | xtb: No | DFTB+: No | MOPAC: No | OpenMM: No | GROMACS: No | LAMMPS: No | AmberTools: No | RDKit: No | Open Babel: No | Avogadro 2: No | ORCA: Not confirmed in official docs | Gaussian 16: Not confirmed in official docs | Q-Chem: Not confirmed in official docs | VASP: Not confirmed in official docs | TURBOMOLE: Not confirmed in official docs | Molpro: Not confirmed in official docs | AMS (ADF): Not confirmed in official docs | Jaguar: Not confirmed in official docs |
| Licence | ||||||||||||||||||||||||||
| Open-Source Licence | AiMolSim: No, Commercial | PySCF: Yes, Apache-2.0 | Psi4: Yes, LGPL-3.0 | NWChem: Yes, ECL-2.0 | OpenMolcas: Yes, LGPL-2.1 | CP2K: Yes, GPL | Quantum ESPRESSO: Yes, GPL-2.0 | ABINIT: Yes, GPL-3.0 | xtb: Yes, LGPL-3.0 | DFTB+: Yes, LGPL-3.0 | MOPAC: Yes, Apache-2.0 | OpenMM: Yes, MIT and LGPL | GROMACS: Yes, LGPL-2.1 | LAMMPS: Yes, GPL-2.0 | AmberTools: Yes, Mostly GPL, sander LGPL | RDKit: Yes, BSD-3-Clause | Open Babel: Yes, GPL-2.0 | Avogadro 2: Yes, BSD-3-Clause | ORCA: No, Free for academic use | Gaussian 16: No, Proprietary | Q-Chem: No, Proprietary | VASP: No, Proprietary | TURBOMOLE: No, Proprietary | Molpro: No, Proprietary | AMS (ADF): No, Proprietary | Jaguar: No, Proprietary |
Sources for every column
- AiMolSim: vyrox-chemistry-engine release notes 0.7.12 and the Chemistry Lab domain review
- PySCF: pyscf.org user guide (periodic boundary conditions, molecular dynamics, interfaces)
- Psi4: psicode.org and the Psi4 repository (LGPL-3.0); manual on empirical dispersion
- NWChem: nwchemgit.github.io (methods), Educational Community License 2.0
- CP2K: cp2k.org features page (HF, hybrids, MP2, RPA, MD, QM/MM, force fields), GPL
- Quantum ESPRESSO: quantum-espresso.org, What can QE do (hybrids, phonons, CP and BO MD, D2/D3), GPL-2.0
- xtb: xtb-docs.readthedocs.io (optimisation, frequencies, thermochemistry, MD, GFN-FF, periodic) and repository (LGPL-3.0)
- ORCA: faccts.de (free for academic and personal use, commercial licence) and the ORCA manual (MM module, MD, QM/MM)
- OpenMM: OpenMM repository and licence (MIT, LGPL for CUDA and OpenCL platforms)
- GROMACS: gromacs.org (molecular dynamics, GPU, LGPL-2.1)
- RDKit: rdkit.org (cheminformatics, MMFF94 and UFF, BSD-3-Clause)
- Open Babel: Open Babel documentation (GAFF, Ghemical, MMFF94, UFF; conformer search) and repository (GPL-2.0)
- Avogadro 2: avogadro.cc tools (AutoOptimization) and repository (BSD-3-Clause)
- OpenMolcas: molcas.org methods page and the OpenMolcas repository (LGPL-2.1)
- MOPAC: openmopac.net and the openmopac repository (Apache-2.0)
- DFTB+: dftbplus.org and the DFTB+ repository (LGPL-3.0)
- LAMMPS: lammps.org and its package documentation (GPL-2.0)
- AmberTools: ambermd.org AmberTools page (GPL and LGPL components)
- ABINIT: abinit.org (DFT, DFPT, GW; GPL-3.0)
- GROMACS QM/MM: GROMACS reference manual, QM/MM with CP2K
- Gaussian 16: gaussian.com, Gaussian 16 at a glance; pricing page (GaussView sold separately)
- Q-Chem: q-chem.com and the Q-Chem manual
- VASP: vasp.at about page and VASP wiki (vdW, many-body, GPU port, NMR)
- TURBOMOLE: turbomole.org feature list
- Molpro: molpro.net and the Molpro manual
- AMS (ADF): scm.com Amsterdam Modeling Suite and ADF documentation
- Jaguar: schrodinger.com Jaguar product page
- Not included: Spartan and BIOVIA Materials Studio were reviewed, but their public pages did not state methods in enough detail to verify cell by cell
Statements about other programs describe their documented scope on the date checked, not every option or version. Corrections are welcome at ai@vyrox.com.
What We Add
- A planner that explains its choice and waits for approval
- Every result carries engine version, build, device, data checksums and sources
- Reference values and a check block beside each number
- Team roles, notes, cited reports and a shared Library
- Your own servers, pools, databases and AI models managed from one console
What We Do Not Claim
- Wider method coverage than PySCF or Psi4 today
- Faster quantum chemistry on the GPU
- Publication-grade energies from STO-3G
Comparison Questions
Is AiMolSim better than PySCF or Psi4?
Not on method coverage today. They offer far more theory. Where AiMolSim overlaps them, it agrees within stated tolerances. Where it differs is the workspace: AI planning with approval, provenance on every result, team roles, reports and server management, on an engine we own end to end.
Why do you use their programs at all?
As referees. If our energy for the same molecule and basis differs from PySCF or Psi4 beyond 1e-8 Eh, we have a bug. They never run inside the product.
Will AiMolSim replace my existing tools?
It is not meant to replace methods you rely on that we do not yet implement. It is a place to run and track the methods it has, with results you can trace, next to the tools you already use.
Run Your Next Molecule Through AiMolSim
Sign in, describe a molecule and the question you have, and approve the plan the assistant proposes. Or request a demo first.