The W4API provides open access to high-fidelity quantum chemistry benchmark data derived from the W4-11 dataset. This repository enables precision ground-state energy calculations for molecular systems, delivering reference-grade results for computational chemistry research.
Beyond data hosting, W4API serves as an analytics-ready endpoint for benchmarking and validating quantum chemical methods, ensuring reproducibility, transparency, and scalability in scientific workflows.
user@rpi : ~ $ pip install
The w4benchmark Python library is designed for benchmarking algorithms on the W4-11 dataset. It provides a consistent framework for controlled experiments, helping ensure results are reproducible and comparable.
Designed to complement the API, it integrates smoothly into Python workflows and makes it easy to run and analyze benchmarks. This makes it well suited for both exploratory studies and rigorous research applications.
Learn MoreDistribution of Species Error per Entry (Lowest MAE First) Each box shows the distribution of MAE components for a submission
Accuracy of Research Submissions Over Time Example data visualization