mat-elemental-energies

You can retrieve ground-state elemental energies by requesting reference values for a specific element list and MLIP checkpoint. The Skill returns precomputed energies in eV/atom from a JSON library, eliminating the need for repeated structure relaxations.

Thermodynamic reference energies are the stable ground-state phase energies used to calculate formation energies. Using a precomputed MLIP energy library ensures consistent element phase selection across multiple checkpoints without running new relaxations.

Provide your agent with a list of elements and the checkpoint name. The Skill looks up the corresponding checkpoint_energies.json file in its resources directory and returns the matching ground-state energies in eV/atom.

Yes, the ground-state elemental energy library supports all elements from H to Lr. It uses Materials Project ground-state selection rules to supply the most stable elemental phase for each element.

Yes, the retrieved elemental energies are stored in eV/atom, making them directly suitable for downstream formation energy and thermodynamics calculations across multi-checkpoint MLIPs.

Consistent elemental phase selection prevents reference state mismatches when comparing energies across different MLIP checkpoints. This library standardizes ground-state phases using Materials Project rules to ensure valid formation energy calculations.