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 | P212121 (19) | 8.036 | 9.982 | 18.326 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.315 | 10.035 | 17.821 | 90.00 | 90.00 | 90.00 | -956.182 eV | 2.05% | Download CIF |
| MACE-OFF | P212121 (19) | 7.824 | 9.704 | 18.112 | 90.00 | 90.00 | 90.00 | -108149.584 kJ/mol | 1.10% | Download CIF |
| UMA Best | P212121 (19) | 8.002 | 9.960 | 18.209 | 90.00 | 90.00 | 90.00 | -953.480 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.462 | 10.107 | 17.517 | 90.00 | 90.00 | 90.00 | -956.223 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.733 | 9.864 | 17.901 | 90.00 | 90.00 | 90.00 | -108149.548 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.864 | 10.279 | 17.583 | 90.00 | 90.00 | 90.00 | -953.236 eV | 1.53% | 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.