AtomlyzeA computational chemistry toolkitLocal prototype

PREPARE. PARSE. VISUALIZE.

Your chemistry.
Your workspace.

Prepare inputs and inspect selected ORCA results on this device. File contents stay in your browser throughout this prototype.

01

Prepare an ORCA input

XYZ, MOL/SDF, PDB, GJF or MOL2 · ORCA 6 methods and job types · explicit charge and multiplicity · batch ZIP

Charge and multiplicity are yours to set: nothing is inferred from the structure. The file type is taken from its extension, and each format uses its existing limited reader. A GJF file’s own charge and multiplicity must match what you enter. Keywords were checked against the ORCA 6.0 manual. DLPNO-CCSD(T) is offered for single points only (no analytic gradients), and each method’s basis-set element coverage is enforced. MD uses a CSVR thermostat and starts velocities at the thermostat temperature. Coordinates are copied in Å; review the input before running ORCA. With several files, every file gets the same charge, multiplicity and settings, so batch only structures that share them; names are made portable and unique, and the ZIP is offered only when every file converts.

Enter the state you intend to calculate. Atomlyze only checks it against the electron count (for example, an even electron count needs an odd multiplicity); it does not choose the spin state.

Ready. The Python runtime loads when you start.

Prototype capability checks

Use synthetic data to check numerical and format dependencies on this device. These are feasibility checks, not migrated scientific tools.