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) | 8.685 | 8.198 | 11.608 | 90.00 | 109.15 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.612 | 7.551 | 11.389 | 90.00 | 113.69 | 90.00 | -489.497 eV | 3.83% | Download CIF |
| MACE-OFF | P21 (4) | 8.629 | 7.822 | 11.392 | 90.00 | 111.54 | 90.00 | -71454.542 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21 (4) | 8.795 | 8.231 | 11.612 | 90.00 | 108.50 | 90.00 | -487.508 eV | 0.34% | Download CIF |
| GAFF+MACE | P21 (4) | 8.696 | 7.972 | 11.647 | 90.00 | 108.49 | 90.00 | -489.049 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.340 | 7.824 | 11.470 | 90.00 | 109.91 | 90.00 | -71454.493 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21 (4) | 8.598 | 8.140 | 11.584 | 90.00 | 108.39 | 90.00 | -487.235 eV | 0.39% | 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.