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) | 10.646 | 10.646 | 5.752 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41 (76) | 10.440 | 10.440 | 5.605 | 90.00 | 90.00 | 90.00 | -392.846 eV | 1.07% | Download CIF |
| MACE-OFF | P41 (76) | 10.569 | 10.569 | 5.815 | 90.00 | 90.00 | 90.00 | -71608.586 kJ/mol | 0.42% | Download CIF |
| UMA | P41 (76) | 10.798 | 10.798 | 5.790 | 90.00 | 90.00 | 90.00 | -390.149 eV | 0.59% | Download CIF |
| GAFF+MACE | P41 (76) | 10.706 | 10.706 | 5.441 | 90.00 | 90.00 | 90.00 | -392.611 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF Best | P41 (76) | 10.695 | 10.695 | 5.705 | 90.00 | 90.00 | 90.00 | -71608.508 kJ/mol | 0.29% | Download CIF |
| GAFF+UMA | P41 (76) | 11.163 | 11.163 | 5.624 | 90.00 | 90.00 | 90.00 | -390.096 eV | 1.99% | 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.