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) | 6.720 | 8.400 | 13.938 | 94.60 | 101.39 | 94.68 | - | - | Download CIF |
| MACE | P-1 (2) | 6.579 | 7.692 | 13.975 | 81.10 | 76.53 | 89.40 | -521.057 eV | 5.84% | Download CIF |
| MACE-OFF | P-1 (2) | 6.506 | 8.255 | 13.688 | 95.57 | 100.95 | 93.95 | -69751.602 kJ/mol | 1.32% | Download CIF |
| UMA Best | P-1 (2) | 6.723 | 8.403 | 13.945 | 94.64 | 101.38 | 94.69 | -520.266 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.667 | 7.590 | 14.211 | 99.20 | 102.58 | 91.73 | -520.968 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.706 | 7.706 | 14.178 | 98.41 | 98.72 | 94.86 | -69751.361 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.992 | 7.877 | 14.336 | 96.90 | 100.43 | 95.83 | -520.187 eV | 2.60% | 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.