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 | P-3 (147) | 15.808 | 15.808 | 14.071 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P-3 (147) | 15.509 | 15.509 | 13.857 | 90.00 | 90.00 | 120.00 | -1814.950 eV | 0.88% | Download CIF |
| MACE-OFF | P-3 (147) | 15.779 | 15.779 | 13.820 | 90.00 | 90.00 | 120.00 | -229373.806 kJ/mol | 0.36% | Download CIF |
| UMA Best | P-3 (147) | 15.815 | 15.815 | 14.074 | 90.00 | 90.00 | 120.00 | -1806.237 eV | 0.02% | Download CIF |
| GAFF+MACE | P-3 (147) | 15.559 | 15.559 | 13.742 | 90.00 | 90.00 | 120.00 | -1814.686 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P-3 (147) | 15.773 | 15.773 | 13.617 | 90.00 | 90.00 | 120.00 | -229373.840 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P-3 (147) | 15.854 | 15.854 | 13.844 | 90.00 | 90.00 | 120.00 | -1806.138 eV | 0.37% | 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.