Elemental Energies

Goal

To provide a centralized library of the most stable phases (ground states) for each element and their corresponding reference energies calculated using different Machine Learning Interatomic Potentials (MLIPs). This avoids redundant relaxations and ensure consistency in thermodynamics calculations (e.g., formation energy, stability).

Instructions

1. Retrieve Elemental Energies

To get the energies for a list of elements from a specific checkpoint:

# Env: base-agent
python .agents/skills/mat-elemental-energies/scripts/get_elemental_energies.py --elements Li Fe O --checkpoint mace-mp-medium