0123D benchmark

Explore in details the 0123D benchmark.

How to run

There are different pages, for each one you do:

uv run marimo run apps/explore_0123D_test_set.py
uv run marimo run apps/errors_energy.py
uv run marimo run apps/errors_geometry.py

To edit the notebooks:

uv run marimo edit apps/

Install uv: https://docs.astral.sh/uv/getting-started/installation/ Access to the ase db: uv run ase db apps/public/0123D_pbe.db If this error ase: error: OperationalError: no such column: "systems" - should this be a string literal in single-quotes? is raised try to downgrade sql_version: conda install -c conda-forge "sqlite=3.36.*"

How to cite

If you use this work, please cite: