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Conformer-aware chemistry workflows, streamlined.
ACCeL is a Python toolkit for building conformer-aware, reproducible, and scalable chemistry workflows.
- Conformer generation
Generate diverse conformers with sensible defaults and clear controls.
- Pruning & clustering
Cull duplicates and cluster by geometry for efficient downstream steps.
- Semiempirical prescreening
Fast prescreening with semiempirical methods before high-level runs.
- DFT/TS routing
Route tasks to DFT and transition state searches with tracking.
- Reporting & export
Export results, plots, and provenance for publication and reuse.
Composable
Build workflows as reusable blocks.
Deterministic
Reproducible runs with provenance.
CLI first
Solid CLI with simple flags.
Type safe
Strong types and validation.
Scalable
Works on laptops and clusters.
Open source
MIT licensed on GitHub.
Code
pip install accelBuild your next chemistry workflow with ACCeL
Start fast, stay reproducible, and scale when you need to.