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 | Cc (9) | 10.723 | 11.574 | 7.466 | 90.00 | 130.42 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.682 | 11.524 | 7.549 | 90.00 | 130.54 | 90.00 | -490.215 eV | 0.33% | Download CIF |
| MACE-OFF | Cc (9) | 10.683 | 11.335 | 7.291 | 90.00 | 130.87 | 90.00 | -57887.310 kJ/mol | 0.84% | Download CIF |
| UMA Best | Cc (9) | 10.653 | 11.529 | 7.439 | 90.00 | 130.45 | 90.00 | -487.982 eV | 0.24% | Download CIF |
| GAFF+MACE | Cc (9) | 11.161 | 11.212 | 7.731 | 90.00 | 133.67 | 90.00 | -490.239 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.820 | 11.222 | 7.404 | 90.00 | 132.43 | 90.00 | -57887.315 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Cc (9) | 10.986 | 11.377 | 7.708 | 90.00 | 133.98 | 90.00 | -487.937 eV | 1.56% | 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.