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 | P21/c (14) | 6.846 | 13.335 | 16.612 | 90.00 | 94.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.614 | 12.586 | 16.592 | 90.00 | 94.40 | 90.00 | -956.131 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 6.776 | 13.230 | 16.416 | 90.00 | 94.43 | 90.00 | -126137.013 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 6.804 | 13.258 | 16.485 | 90.00 | 94.00 | 90.00 | -946.550 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.629 | 12.544 | 16.622 | 90.00 | 94.74 | 90.00 | -956.133 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.649 | 13.178 | 15.923 | 90.00 | 95.33 | 90.00 | -126137.140 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.750 | 13.410 | 16.104 | 90.00 | 94.66 | 90.00 | -946.269 eV | 0.89% | 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.