DFT Engine
B3LYP, ωB97X-D, PBE0, M06-2X. Basis sets from STO-3G to aug-cc-pVTZ. Solvent models: PCM, SMD.
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Platform Overview
Quantum chemistry infrastructure for throughput-driven teams
A unified API and workflow engine for DFT-level electronic structure calculations, reaction pathway scans, and high-throughput screening — designed for computational chemistry research at scale.
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Architecture
From input to results — the Qchemvyx pipeline
Input
SMILES, SDF, MOL2, XYZ — batch or single structure
Preprocessing
MMFF94 3D generation, conformer sampling, fragment detection
DFT Calculation
Parallelized across GPU/CPU cloud nodes with adaptive scheduling
Output & Analysis
Ranked energy profiles, JSON/CSV export, interactive dashboard
Platform Modules
Everything your computational chemistry workflow needs
Reaction Pathways
NEB, QST3, IRC. Automated TS search with success metrics. Full intrinsic reaction coordinate mapping.
Learn more →Screening Workflows
Batch up to 500 structures per job. Priority queuing. Real-time progress tracking and partial result access.
Learn more →API Access
REST API with Python SDK. Submit jobs, poll status, retrieve structured JSON results. Embed in your research pipeline.
Learn more →Integrations
ORCA, Gaussian, VASP, Benchling, LabArchives. Output formats: XYZ, SDF, JSON, CSV, CIF.
Learn more →Security & Data
Encrypted at rest and in transit. Isolated per-organization compute environments. We do not train models on user molecular data. Molecular IP remains exclusively with the researcher.
Learn more →See the platform in action
Request access for a guided onboarding with a sample catalyst library from our team.