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 | P61 (169) | 13.258 | 13.258 | 16.462 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P61 (169) | 12.905 | 12.905 | 15.775 | 90.00 | 90.00 | 120.00 | -1540.638 eV | 1.58% | Download CIF |
| MACE-OFF | P61 (169) | 12.820 | 12.820 | 15.887 | 90.00 | 90.00 | 120.00 | -190257.540 kJ/mol | 1.68% | Download CIF |
| UMA Best | P61 (169) | 13.131 | 13.131 | 16.474 | 90.00 | 90.00 | 120.00 | -1534.793 eV | 0.33% | Download CIF |
| GAFF+MACE | P61 (169) | 12.911 | 12.911 | 15.792 | 90.00 | 90.00 | 120.00 | -1540.665 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P61 (169) | 12.832 | 12.832 | 15.948 | 90.00 | 90.00 | 120.00 | -190257.466 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P61 (169) | 13.070 | 13.070 | 16.316 | 90.00 | 90.00 | 120.00 | -1534.741 eV | 0.62% | 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.