iqc

What problem does it solve?

This Skill enables users to run quantum chemistry calculations (single point, geometry optimization, vibrations, thermochemistry, IR) on small molecules with a simple API call. It eliminates the need for complex setup and expertise required for traditional quantum chemistry software.

Core Features & Use Cases

• Quantum Chemistry Calculations: Perform a variety of calculations including single-point, optimization, vibrational analysis, and thermodynamics.
• Integrated Calculators: Supports multiple calculators including xtb, MACE, MACE-Polar, UMA, ORCA, EMT, PySCF, ExaChem, and VASP.
• API Access: Offers a Python API for programmatic control and automation.
• Use Case: A chemist wants to perform a geometry optimization and calculate vibrational frequencies for a molecule. They can use this Skill to run the necessary calculations with a simple command and obtain the results quickly.

Quick Start

Use the iqc skill to run a geometry optimization for the molecule in 'molecule.xyz' using the MACE calculator.