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 | P-1 (2) | 9.747 | 14.483 | 15.887 | 90.74 | 98.14 | 97.00 | - | - | Download CIF |
| MACE | P-1 (2) | 9.437 | 14.227 | 15.706 | 90.88 | 97.95 | 96.79 | -1379.552 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 9.446 | 14.225 | 15.649 | 90.90 | 97.62 | 96.35 | -153974.286 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 9.593 | 14.422 | 15.860 | 90.94 | 98.09 | 96.40 | -1375.930 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.424 | 13.965 | 15.709 | 89.64 | 82.54 | 85.25 | -1379.661 eV | 3.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.470 | 14.052 | 15.712 | 90.50 | 97.37 | 96.04 | -153974.311 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.616 | 14.172 | 15.905 | 90.79 | 97.90 | 95.62 | -1375.863 eV | 0.76% | 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.