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) | 9.573 | 10.698 | 12.807 | 90.00 | 111.46 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 9.026 | 11.779 | 12.602 | 90.00 | 109.62 | 90.00 | -835.291 eV | 3.07% | Download CIF |
| MACE-OFF | Cc (9) | 9.569 | 10.516 | 12.766 | 90.00 | 110.83 | 90.00 | -105336.069 kJ/mol | 0.40% | Download CIF |
| UMA Best | Cc (9) | 9.498 | 10.634 | 12.845 | 90.00 | 111.49 | 90.00 | -832.737 eV | 0.28% | Download CIF |
| GAFF+MACE | Cc (9) | 9.013 | 11.784 | 12.619 | 90.00 | 109.71 | 90.00 | -835.294 eV | 3.07% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.662 | 10.389 | 12.348 | 90.00 | 108.42 | 90.00 | -105336.111 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | Cc (9) | 9.527 | 10.453 | 12.648 | 90.00 | 107.57 | 90.00 | -832.595 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.