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) | 7.422 | 8.615 | 9.109 | 104.90 | 110.72 | 108.64 | - | - | Download CIF |
| MACE | P-1 (2) | 7.282 | 8.389 | 8.871 | 113.54 | 100.56 | 108.27 | -316.582 eV | 2.96% | Download CIF |
| MACE-OFF | P-1 (2) | 7.139 | 8.514 | 8.814 | 104.68 | 108.81 | 108.97 | -40413.981 kJ/mol | 1.60% | Download CIF |
| UMA Best | P-1 (2) | 7.384 | 8.552 | 9.071 | 104.97 | 110.64 | 108.62 | -314.723 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.133 | 8.417 | 8.785 | 106.72 | 107.16 | 107.15 | -316.553 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.043 | 8.502 | 8.746 | 103.36 | 112.33 | 105.19 | -40413.929 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.211 | 8.532 | 8.768 | 64.93 | 71.26 | 79.67 | -314.670 eV | 11.29% | 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.