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) | 10.706 | 11.563 | 7.412 | 90.00 | 130.40 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.686 | 11.512 | 7.554 | 90.00 | 130.58 | 90.00 | -490.216 eV | 0.44% | Download CIF |
| MACE-OFF | Cc (9) | 10.683 | 11.333 | 7.288 | 90.00 | 130.88 | 90.00 | -57887.310 kJ/mol | 0.69% | Download CIF |
| UMA Best | Cc (9) | 10.659 | 11.542 | 7.419 | 90.00 | 130.45 | 90.00 | -487.979 eV | 0.12% | Download CIF |
| GAFF+MACE | Cc (9) | 11.157 | 11.213 | 7.730 | 90.00 | 133.65 | 90.00 | -490.239 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.821 | 11.222 | 7.405 | 90.00 | 132.44 | 90.00 | -57887.314 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | Cc (9) | 10.980 | 11.374 | 7.701 | 90.00 | 133.87 | 90.00 | -487.935 eV | 1.67% | 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.