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 | P1 (1) | 8.931 | 11.221 | 13.604 | 92.41 | 96.21 | 90.96 | - | - | Download CIF |
| MACE | P1 (1) | 8.683 | 10.884 | 13.405 | 91.43 | 96.76 | 90.52 | -849.502 eV | 1.39% | Download CIF |
| MACE-OFF | P1 (1) | 8.763 | 10.679 | 13.354 | 91.73 | 96.72 | 91.54 | -95769.502 kJ/mol | 1.59% | Download CIF |
| UMA Best | P1 (1) | 8.862 | 11.105 | 13.558 | 92.04 | 96.44 | 91.40 | -845.996 eV | 0.45% | Download CIF |
| GAFF+MACE | P1 (1) | 8.741 | 10.925 | 13.251 | 87.57 | 78.25 | 89.50 | -849.407 eV | 3.47% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 8.848 | 10.978 | 12.817 | 92.02 | 99.96 | 91.78 | -95769.523 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P1 (1) | 8.984 | 11.184 | 13.015 | 91.95 | 100.32 | 91.58 | -846.100 eV | 1.35% | 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.