Add interface adsorption and bulk species support#47
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…ules; implement smiles2xyz and improve water box generation
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Enhancement for symmetric interface modeling:
The bulk solution phase is defined within the middle 1/2 of the simulation box (from 1/4 to 3/4 of the box height).
To maintain a consistent density, the number of water molecules is adjusted based on the number of heavy atoms introduced from the bulk species.