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) | 9.547 | 10.572 | 12.910 | 75.40 | 85.15 | 68.38 | - | - | Download CIF |
| MACE | P-1 (2) | 9.280 | 10.441 | 13.355 | 76.11 | 85.82 | 70.49 | -802.623 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 9.350 | 10.480 | 12.546 | 75.41 | 85.02 | 68.34 | -87206.824 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 9.549 | 10.576 | 12.912 | 75.40 | 85.16 | 68.39 | -800.673 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.731 | 10.387 | 12.648 | 88.03 | 89.95 | 83.49 | -802.845 eV | 5.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.012 | 10.414 | 11.905 | 83.52 | 84.32 | 77.57 | -87206.794 kJ/mol | 4.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.301 | 10.519 | 12.389 | 82.97 | 81.47 | 78.04 | -800.605 eV | 3.12% | 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.