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 | P212121 (19) | 6.178 | 8.604 | 15.205 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.315 | 7.888 | 15.708 | 90.00 | 90.00 | 90.00 | -488.778 eV | 2.31% | Download CIF |
| MACE-OFF | P212121 (19) | 5.785 | 8.882 | 15.531 | 90.00 | 90.00 | 90.00 | -89830.465 kJ/mol | 1.96% | Download CIF |
| UMA Best | P212121 (19) | 6.275 | 8.747 | 15.391 | 90.00 | 90.00 | 90.00 | -487.486 eV | 0.74% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.329 | 7.850 | 15.708 | 90.00 | 90.00 | 90.00 | -488.777 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.771 | 8.904 | 15.503 | 90.00 | 90.00 | 90.00 | -89830.469 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.146 | 8.998 | 15.369 | 90.00 | 90.00 | 90.00 | -487.306 eV | 1.03% | 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.