Straight Answers, Including the Awkward Ones

AiMolSim is AI-native computational chemistry software by VYROX that runs quantum chemistry, cheminformatics and molecular simulation on your own servers, with an engine validated against PySCF and Psi4. A browser workspace called Chemistry Lab runs the VYROX Chemistry Engine, and an AI assistant plans each computation for you to approve.

Hartree-Fock and Kohn-Sham DFT (LDA, BLYP, PBE, HF-LYP, D2) with STO-3G, 6-31G and def2 basis sets, including analytic gradients, optimisation, frequencies and scans; MMFF94 molecular mechanics; cheminformatics; and Model Systems on grids. Hybrid functionals and molecular dynamics are planned.

For some work, with care. Hartree-Fock and pure DFT with def2 basis sets, including optimised geometries and frequencies, are real methods, but there are no hybrid functionals and no correlated wavefunction methods yet, so many published protocols are not reproducible here today.

Where it overlaps with PySCF, Psi4, RDKit and Open Babel it agrees within stated tolerances (419 of 419 and 93 of 93 quantum chemistry cases at 1e-8 Eh). Those programs cover far more methods.

The engine has its own CUDA kernels and they are correct. Since engine 0.6.4 the GPU path is much faster than before (caffeine 95.6 s instead of 2573 s), but the CPU is still faster on our test GPU (58.5 s), so the CPU is chosen automatically. DFT and RI-J run on the CPU.

No. It quotes stored values and proposes computations you approve. Suggested molecules are checked by the engine and compared with PubChem.

On servers you pair with your organisation. The web portal does not compute.

macOS and Windows, with CPU or CUDA builds. Linux builds are untested.

MOL and SDF (V2000 and V3000), PDB, XYZ and SMILES, read and written; InChI and CIF are planned. Also CSV, cube and JSON data, and PDF or Word reports.

English and Simplified Chinese, chosen per user, across Chemistry Lab and the platform.

Yes. You describe the molecule in Chemistry Lab, approve the plan, and the computation runs on your own server. Results come back to the browser: energy, optimised geometry, IR spectrum, thermochemistry and orbitals.

Yes. Computations run on servers your organisation pairs with the platform, and results are stored in the database you choose. The web portal does not compute.

For the methods it has, it agrees with them within stated tolerances, and it adds a workspace, an AI planner, provenance and reports. PySCF and Psi4 offer far more methods today, so for hybrid DFT, DFT geometry optimisation or coupled cluster they remain the tools to use for now.

Partly. Cheminformatics is live: descriptors, Lipinski and Veber rules, ECFP4 similarity, substructure search and clustering. Docking and binding affinity are planned in Molecular Discovery.

Yes, with Hartree-Fock or pure DFT (LDA, BLYP, PBE, HF-LYP) and STO-3G, 6-31G or def2 basis sets: optimisation with analytic gradients, harmonic frequencies with IR intensities, and thermochemistry at 298.15 K.

Yes for the methods it implements today. Each result shows its method, its checks and the papers behind it, organisations manage their own users, and the status labels make the limits of each method visible to students.

VYROX INTERNATIONAL SDN BHD, in Malaysia, builds AiMolSim on its AiServa platform.

Use Get Started to open the AiMolSim sign-in, or request a demo and we will run a molecule of yours.