catkit.hub.ase_tools package¶
Submodules¶
catkit.hub.ase_tools.gas_phase_references module¶
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catkit.hub.ase_tools.gas_phase_references.
construct_reference_system
(symbols, candidates=['H2', 'H2O', 'NH3', 'CH4', 'CO', 'SH2', 'HCl', 'N2', 'O2'])[source]¶ Take a list of symbols and construct gas phase references system, when possible avoiding O2. Candidates can be rearranged, where earlier candidates get higher preference than later candidates
assume symbols sorted by atomic number
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catkit.hub.ase_tools.gas_phase_references.
get_atomic_stoichiometry
(references)[source]¶ Given a list of references (tuples of (symbol, molecule)) return stoichiometry matrix that connects atomic symbols to its molecular references.