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 | P41 (76) | 8.753 | 8.753 | 15.797 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41 (76) | 8.704 | 8.704 | 14.520 | 90.00 | 90.00 | 90.00 | -781.389 eV | 1.53% | Download CIF |
| MACE-OFF | P41 (76) | 8.688 | 8.688 | 15.591 | 90.00 | 90.00 | 90.00 | -105259.503 kJ/mol | 0.46% | Download CIF |
| UMA Best | P41 (76) | 8.772 | 8.772 | 15.837 | 90.00 | 90.00 | 90.00 | -777.695 eV | 0.12% | Download CIF |
| GAFF+MACE | P41 (76) | 8.717 | 8.717 | 14.666 | 90.00 | 90.00 | 90.00 | -781.290 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P41 (76) | 8.724 | 8.724 | 15.278 | 90.00 | 90.00 | 90.00 | -105259.353 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P41 (76) | 8.841 | 8.841 | 15.819 | 90.00 | 90.00 | 90.00 | -777.404 eV | 0.36% | 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.