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) | 8.778 | 13.826 | 15.459 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.366 | 13.508 | 14.784 | 90.00 | 90.00 | 90.00 | -1244.472 eV | 1.89% | Download CIF |
| MACE-OFF | P212121 (19) | 8.604 | 13.480 | 14.829 | 90.00 | 90.00 | 90.00 | -133325.434 kJ/mol | 1.43% | Download CIF |
| UMA Best | P212121 (19) | 8.744 | 13.880 | 15.138 | 90.00 | 90.00 | 90.00 | -1238.584 eV | 0.48% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.383 | 13.492 | 14.745 | 90.00 | 90.00 | 90.00 | -1244.491 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.696 | 13.439 | 14.702 | 90.00 | 90.00 | 90.00 | -133325.421 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.879 | 13.654 | 15.061 | 90.00 | 90.00 | 90.00 | -1238.537 eV | 0.83% | 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.