SCIENTIFIC SOFTWARE
AEQUO PRODUCT / 03
Scientific Computing Toolkit
A modular Python toolkit for chemistry, electrochemistry, spectroscopy, molecular simulation utilities, and publication-oriented visualisation.
Open-sourceResearchers who want reusable scientific utilities and a consistent analysis workflow.
AQ
RESEARCH WORKFLOW
/03
/03
OVERVIEW
Designed around the research task.
A reusable scientific Python package that brings common analysis, calculation setup, parsing, and plotting utilities into a coherent toolkit. The repository is released under the MIT License; commercial value can be added through supported workflows, training, integration, and technical services rather than exclusive ownership of the open-source code.
Core capabilities
- Scientific plotting and publication figure styling
- Electrochemistry and spectroscopy analysis utilities
- Selected CP2K, VASP, ORCA, Multiwfn, and LAMMPS helpers
- Structure and molecular-dynamics utilities
- Command-line and Python interfaces
Typical inputs
- Scientific data files
- Selected simulation outputs
- Python analysis workflows
Research outputs
- Parsed numerical results
- Analysis tables
- Figures and calculation input files