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 | Cc (9) | 11.021 | 17.461 | 8.897 | 90.00 | 99.67 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.853 | 17.460 | 8.926 | 90.00 | 102.37 | 90.00 | -1182.362 eV | 0.56% | Download CIF |
| MACE-OFF | Cc (9) | 10.859 | 17.393 | 8.812 | 90.00 | 100.09 | 90.00 | -141270.819 kJ/mol | 0.51% | Download CIF |
| UMA Best | Cc (9) | 11.031 | 17.493 | 8.912 | 90.00 | 99.66 | 90.00 | -1181.800 eV | 0.07% | Download CIF |
| GAFF+MACE | Cc (9) | 10.762 | 17.474 | 8.946 | 90.00 | 102.49 | 90.00 | -1182.371 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.767 | 17.271 | 8.778 | 90.00 | 99.99 | 90.00 | -141270.860 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | Cc (9) | 11.030 | 17.527 | 8.941 | 90.00 | 99.63 | 90.00 | -1181.723 eV | 0.16% | 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.