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) | 3.797 | 17.984 | 12.436 | 90.00 | 96.44 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 3.598 | 17.991 | 12.269 | 90.00 | 96.46 | 90.00 | -526.023 eV | 1.10% | Download CIF |
| MACE-OFF | Cc (9) | 3.814 | 17.406 | 12.500 | 90.00 | 96.65 | 90.00 | -76405.426 kJ/mol | 0.72% | Download CIF |
| UMA Best | Cc (9) | 3.798 | 18.002 | 12.448 | 90.00 | 96.41 | 90.00 | -523.059 eV | 0.04% | Download CIF |
| GAFF+MACE | Cc (9) | 3.558 | 18.048 | 12.402 | 90.00 | 98.02 | 90.00 | -526.024 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 3.860 | 17.062 | 12.584 | 90.00 | 97.67 | 90.00 | -76405.418 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | Cc (9) | 3.849 | 18.359 | 12.445 | 90.00 | 96.55 | 90.00 | -523.074 eV | 0.60% | 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.