HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P2/c (13) | 17.471 | 9.686 | 14.626 | 90.00 | 108.02 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 17.016 | 9.256 | 14.398 | 90.00 | 108.80 | 90.00 | -1286.185 eV | 1.51% | Download CIF |
| MACE-OFF | P2/c (13) | 17.431 | 9.311 | 14.325 | 90.00 | 108.71 | 90.00 | -152740.104 kJ/mol | 1.09% | Download CIF |
| UMA Best | P2/c (13) | 17.477 | 9.687 | 14.627 | 90.00 | 108.02 | 90.00 | -1284.226 eV | 0.01% | Download CIF |
| GAFF+MACE | P2/c (13) | 16.785 | 9.256 | 14.473 | 90.00 | 106.89 | 90.00 | -1286.027 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 16.951 | 9.362 | 14.365 | 90.00 | 107.25 | 90.00 | -152739.991 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P2/c (13) | 17.133 | 9.588 | 14.550 | 90.00 | 107.54 | 90.00 | -1284.208 eV | 0.62% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.