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 | P21 (4) | 5.521 | 9.398 | 5.521 | 90.00 | 112.73 | 90.00 | - | - | Download CIF |
| MACE | Cmc21 (36) | 6.103 | 8.844 | 9.649 | 90.00 | 90.00 | 90.00 | -254.037 eV | 17.31% | Download CIF |
| MACE-OFF | Cmc21 (36) | 6.071 | 8.375 | 9.223 | 90.00 | 90.00 | 90.00 | -52652.034 kJ/mol | 16.76% | Download CIF |
| UMA Best | P21 (4) | 5.556 | 9.436 | 5.557 | 90.00 | 112.12 | 90.00 | -168.763 eV | 0.34% | Download CIF |
| GAFF+MACE | P21 (4) | 5.378 | 9.056 | 5.388 | 90.00 | 110.65 | 90.00 | -170.908 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.571 | 8.916 | 5.599 | 90.00 | 114.08 | 90.00 | -26468.872 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21 (4) | 5.575 | 9.400 | 5.607 | 90.00 | 111.60 | 90.00 | -168.734 eV | 0.53% | 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.