espaloma.mm.energy.energy_in_graph
- espaloma.mm.energy.energy_in_graph(g, suffix='', terms=['n2', 'n3', 'n4'])[source]
Calculate the energy of a small molecule given parameters and geometry.
- Parameters
g (dgl.DGLHeteroGraph) – Input graph.
- Returns
g – Output graph.
- Return type
dgl.DGLHeteroGraph
Notes
This function modifies graphs in-place.