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 | Pc (7) | 4.032 | 12.616 | 15.365 | 90.00 | 97.55 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 3.756 | 12.755 | 15.753 | 90.00 | 100.63 | 90.00 | -526.917 eV | 2.03% | Download CIF |
| MACE-OFF | Pc (7) | 3.969 | 12.367 | 15.162 | 90.00 | 96.24 | 90.00 | -63184.575 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pc (7) | 4.030 | 12.605 | 15.374 | 90.00 | 97.53 | 90.00 | -525.922 eV | 0.03% | Download CIF |
| GAFF+MACE | Pc (7) | 3.907 | 12.974 | 15.285 | 90.00 | 96.82 | 90.00 | -526.803 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 4.229 | 12.065 | 14.633 | 90.00 | 94.23 | 90.00 | -63184.551 kJ/mol | 2.64% | Download CIF |
| GAFF+UMA | Pc (7) | 4.566 | 11.909 | 14.680 | 90.00 | 97.69 | 90.00 | -525.676 eV | 3.90% | 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.