dscribe.utils.species module¶

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dscribe.utils.species.get_atomic_numbers(species)[source]¶

Given a list of chemical species either as a atomic numbers or chemical symbols, return the correponding list of ordered atomic numbers with duplicates removed.

Parameters: species (iterable of ints or strings) –
Returns: list of atomic numbers as an integer array.
Return type: np.ndarray

dscribe.utils.species.symbols_to_numbers(symbols)[source]¶

Transforms a set of chemical symbols into the corresponding atomic numbers.

Parameters: symbols (iterable) – List of chemical symbols.
Returns: Atomic numbers as an array of integers.
Return type: np.ndarray