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) | 7.628 | 10.475 | 10.522 | 89.39 | 81.81 | 76.41 | - | - | Download CIF |
| MACE | P-1 (2) | 7.461 | 10.362 | 10.363 | 89.76 | 76.85 | 81.67 | -532.693 eV | 1.78% | Download CIF |
| MACE-OFF | P-1 (2) | 6.599 | 9.628 | 10.813 | 85.16 | 83.66 | 75.60 | -71894.491 kJ/mol | 4.70% | Download CIF |
| UMA Best | P-1 (2) | 7.634 | 10.477 | 10.539 | 89.32 | 81.81 | 76.34 | -529.858 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.388 | 10.270 | 10.431 | 90.00 | 98.96 | 101.60 | -532.692 eV | 4.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.509 | 10.033 | 10.420 | 88.29 | 81.51 | 75.97 | -72398.007 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.706 | 10.498 | 10.521 | 89.59 | 76.42 | 81.43 | -529.719 eV | 1.19% | 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.