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) | 12.981 | 8.525 | 13.769 | 90.00 | 91.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.682 | 8.151 | 14.290 | 90.00 | 93.79 | 90.00 | -982.824 eV | 1.96% | Download CIF |
| MACE-OFF | P21/c (14) | 12.645 | 8.497 | 13.558 | 90.00 | 94.03 | 90.00 | -139699.158 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 12.907 | 8.552 | 13.972 | 90.00 | 91.95 | 90.00 | -981.715 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.754 | 8.297 | 13.767 | 90.00 | 93.89 | 90.00 | -983.050 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.440 | 8.597 | 13.332 | 90.00 | 96.47 | 90.00 | -139699.501 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.872 | 8.689 | 13.797 | 90.00 | 93.06 | 90.00 | -981.638 eV | 0.64% | 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.