Platform · Integrations
Connects to your existing quantum chemistry and ELN stack
SMILES, SDF, MOL2, XYZ input. Output compatible with ORCA, Gaussian, VASP, and standard ELN platforms. No re-formatting your structures or existing workflows.
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Compatible Software
Works with the tools your team already uses
ORCA
Export optimized geometries and wave functions as ORCA-compatible input files for post-DFT analysis.
Gaussian
Export checkpoint files (.chk) and formatted checkpoint (.fchk) for use in Gaussian 16/09 workflows.
VASP
POSCAR/CONTCAR output for periodic system calculations and solid-state DFT follow-up.
Benchling
Direct ELN export of calculation results into Benchling entries. Requires Benchling API key.
LabArchives
Export PDF/HTML calculation summaries as LabArchives notebook entries with full provenance.
Python / Jupyter
Full Python SDK with async and sync clients. Native pandas DataFrame output. Jupyter-friendly response objects.
File Format Support
Input and output formats
Input Formats
- SMILES (canonical and isomeric)
- SDF / MOL2 (with 2D or 3D coordinates)
- XYZ (Cartesian coordinates)
- PDB (for protein-ligand systems)
- POSCAR/CONTCAR (periodic)
Output Formats
- JSON (structured results, API-native)
- CSV (tabular energy data)
- XYZ / SDF (optimized geometries)
- CIF (crystallographic information file)
- ORCA / Gaussian input files