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miketynes 
initial agentic implementation

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20.0
/cascade/learning/utils.py
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"""Tools used by many types of surrogates"""
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from ase import Atoms
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import numpy as np
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def estimate_atomic_energies(data: list[Atoms]) -> dict[str, float]:




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    """Estimate the energy offset










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    Args:










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        data: List of atomic configurations that include energy










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    Returns:










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        List of energies per atom type










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    """










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    # Determine the available species










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    species = set()




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    for atoms in data:




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        species.update(atoms.symbols)




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    species = sorted(species)




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    x = np.zeros((len(data), len(species)))




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    for i, a in enumerate(data):




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        symbols = a.symbols




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        for j, s in enumerate(species):




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            x[i, j] = symbols.count(s)




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    y = [a.get_potential_energy() for a in data]




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    b = np.linalg.lstsq(x, y, rcond=None)[0]




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    return dict(zip(species, b))




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