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 | P212121 (19) | 8.545 | 9.655 | 18.185 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.206 | 9.467 | 17.857 | 90.00 | 90.00 | 90.00 | -956.770 eV | 1.29% | Download CIF |
| MACE-OFF | P212121 (19) | 8.418 | 9.558 | 18.127 | 90.00 | 90.00 | 90.00 | -126136.628 kJ/mol | 0.47% | Download CIF |
| UMA Best | P212121 (19) | 8.507 | 9.564 | 18.118 | 90.00 | 90.00 | 90.00 | -946.854 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.250 | 9.108 | 18.028 | 90.00 | 90.00 | 90.00 | -956.871 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.361 | 9.398 | 17.849 | 90.00 | 90.00 | 90.00 | -126136.666 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.551 | 9.354 | 18.234 | 90.00 | 90.00 | 90.00 | -946.860 eV | 0.58% | 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.