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) | 9.454 | 20.653 | 9.184 | 90.00 | 110.09 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 9.627 | 20.067 | 8.867 | 90.00 | 110.08 | 90.00 | -1134.099 eV | 1.35% | Download CIF |
| MACE-OFF | Cc (9) | 9.159 | 20.312 | 8.938 | 90.00 | 108.55 | 90.00 | -120696.236 kJ/mol | 1.38% | Download CIF |
| UMA Best | Cc (9) | 9.457 | 20.661 | 9.186 | 90.00 | 110.07 | 90.00 | -1129.002 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 9.726 | 19.720 | 8.781 | 90.00 | 108.35 | 90.00 | -1133.937 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.412 | 19.807 | 8.720 | 90.00 | 107.91 | 90.00 | -120696.298 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | Cc (9) | 9.756 | 19.896 | 8.913 | 90.00 | 108.81 | 90.00 | -1128.890 eV | 1.75% | 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.