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) | 12.728 | 15.646 | 15.649 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 12.590 | 15.302 | 15.436 | 90.00 | 90.00 | 90.00 | -2239.620 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 12.375 | 15.317 | 15.382 | 90.00 | 90.00 | 90.00 | -195267.009 kJ/mol | 1.10% | Download CIF |
| UMA Best | P212121 (19) | 12.730 | 15.649 | 15.651 | 90.00 | 90.00 | 90.00 | -2229.996 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 12.516 | 15.469 | 15.489 | 90.00 | 90.00 | 90.00 | -2239.592 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 12.339 | 15.555 | 15.580 | 90.00 | 90.00 | 90.00 | -195266.783 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 12.568 | 15.611 | 15.675 | 90.00 | 90.00 | 90.00 | -2229.906 eV | 0.27% | 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.