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 | Cc (9) | 11.394 | 29.143 | 7.506 | 90.00 | 121.55 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 11.307 | 28.905 | 7.309 | 90.00 | 120.97 | 90.00 | -1378.976 eV | 0.75% | Download CIF |
| MACE-OFF | Cc (9) | 11.130 | 28.817 | 7.459 | 90.00 | 120.25 | 90.00 | -178130.992 kJ/mol | 0.80% | Download CIF |
| UMA Best | Cc (9) | 11.405 | 29.188 | 7.513 | 90.00 | 121.48 | 90.00 | -1374.450 eV | 0.06% | Download CIF |
| GAFF+MACE | Cc (9) | 11.288 | 28.761 | 7.279 | 90.00 | 119.81 | 90.00 | -1378.979 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.017 | 28.587 | 7.478 | 90.00 | 118.88 | 90.00 | -178131.048 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Cc (9) | 11.098 | 29.265 | 7.513 | 90.00 | 117.60 | 90.00 | -1374.219 eV | 0.88% | 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.