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Simple API examples

Each file is a small, linear example of one MLIP Studio task. There is no command-line interface or configuration framework to learn: open a script, change the atoms or model name, and run it.

Install MLIP Studio from the repository root:

python -m pip install . --no-deps

Then run an example:

python examples/single_point.py

Available examples:

  • single_point.py — energy, forces, and stress
  • geometry_optimization.py — atomic-position optimization
  • cohesive_energy.py — periodic cohesive energy
  • atomization_energy.py — molecular atomization energy
  • homo_lumo_gap.py — molecular HOMO-LUMO gap
  • dipole_moment.py — dipole moment and partial charges
  • spin_determination.py — molecular spin-state scan
  • band_gap_dos.py — material band gap and density of states

The examples use small ASE-built structures so the API call is easy to see. Replace, for example,

atoms = molecule("H2O")

with an ASE-readable input file when you are ready:

from ase.io import read

atoms = read("my_structure.xyz")

The UMA spin example requires Hugging Face authentication and model access. MACE and PET-MAD-DOS may download model files on their first run. See the main README and Colab notebook for installation and access instructions.