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) | 7.600 | 7.920 | 9.362 | 113.02 | 91.40 | 118.35 | - | - | Download CIF |
| MACE | P-1 (2) | 7.193 | 7.345 | 9.235 | 70.69 | 68.40 | 69.25 | -301.638 eV | 12.93% | Download CIF |
| MACE-OFF | P-1 (2) | 7.468 | 7.747 | 9.173 | 113.13 | 91.69 | 118.01 | -40139.828 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 7.612 | 7.924 | 9.373 | 113.03 | 91.43 | 118.35 | -300.655 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.074 | 7.404 | 9.071 | 72.85 | 69.06 | 72.16 | -301.648 eV | 12.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.934 | 7.501 | 8.995 | 91.39 | 110.07 | 109.98 | -40139.802 kJ/mol | 7.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.321 | 7.711 | 9.255 | 71.56 | 67.65 | 69.74 | -300.650 eV | 11.78% | 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.