ChemiQ
ChemiQ
Drive New Chemistry by Quantum
Software Overview
ChemiQ, powered by Origin Quantum's self-developed QPanda Quantum SDK, performs energy/structure calculations, chemical reactions, potential energy curves, dynamic trajectories via real or simulated quantum computers, demonstrating wide-ranging applications in quantum chemistry. We provides ChemiQ Client&pychemiq framework supporting on-demand hybrid deployments.
Usage Mode
| Usage Mode | ChemiQ Client | pyChemiQ | ChemiQ Client+pyChemiQ |
|---|---|---|---|
| Target Users | Chemists | Quantum Developers | - |
| Supported Systems | Windows | Windows/Linux/macOS | - |
| Installation | pip install pychemiq | - | |
| API Extensions | - | ✓ | ✓ |
| Programming Skills | - | Quantum Basics Required | Quantum Basics Required |
| Tutorial | Learn More > | Learn More > | - |
Functional Modules
Flexible Molecular Modeling & Structural Analysis
· Linear、cyclic、stereo molecular construction with full element & bond type support
· Bond breaking、formation, molecular translation/rotation
· File I/O compatibility with mainstream formats
Quantum-Classical Algorithm Configuration
·UCC-S/D/SD , HE , Symmetry-preserved, and custom ansatz constructions
· Qubit mapping methods: JW , Parity, BK , multi-segment parity
· 7 optimization algorithms: GD , SLSQP, Nelder-mead, Powell, Cobyla, L-BFGS-B, GAQPSO
· Parameter linear combination optimization
· Expectation measurement optimization methods including Pauli-grouping and Shadow tomography
· Classical computational chemistry methods: MP2 and CCSD calculations
· 600+ Gaussian-type basis sets with custom basis set implementation
· Active space selection and frozen orbital configuration
Computational Capabilities
· Execution modes: Real quantum device / HPC cluster / Custom deployment
· Potential energy surface scanning (bond/angle/dihedral)
· Single-point energy calculation
· Molecular dynamics simulation
Visualization & Multilingual Support
· Full-stack configuration & visualization with real-time interaction
· English UI with video tutorials & manuals
· Cross-platform file compatibility (JSON/HDF5 formats)
Workflow
Technology Advanced
General Difficulties in Chemical Calculation
- 1.Computation of complex molecular states in large scale systems
- 2.Modification of transition-state theory
- 3.High precision calculation of weak intermolecular interactions
- 4.Simulation of nucleus quantum effect simulation
- 5.Large scale simulation and multi-scale nested simulation
- 6.Electronic structure of quasi-degenerate system
ChemiQ
- Variable quantum algorithm
- Quantum optimization algorithm
- Quantum virtual time evolution
- Quantum machine learning
- More...
