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) | 10.667 | 11.515 | 7.371 | 90.00 | 130.44 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.695 | 11.497 | 7.561 | 90.00 | 130.67 | 90.00 | -490.217 eV | 0.52% | Download CIF |
| MACE-OFF | Cc (9) | 10.680 | 11.337 | 7.285 | 90.00 | 130.84 | 90.00 | -57887.310 kJ/mol | 0.51% | Download CIF |
| UMA Best | Cc (9) | 10.663 | 11.541 | 7.423 | 90.00 | 130.52 | 90.00 | -487.980 eV | 0.17% | Download CIF |
| GAFF+MACE | Cc (9) | 11.157 | 11.213 | 7.730 | 90.00 | 133.65 | 90.00 | -490.239 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.821 | 11.222 | 7.406 | 90.00 | 132.44 | 90.00 | -57887.314 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Cc (9) | 10.984 | 11.376 | 7.706 | 90.00 | 133.95 | 90.00 | -487.937 eV | 1.78% | 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.