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) | 12.965 | 27.962 | 8.773 | 90.00 | 130.72 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.058 | 27.560 | 8.601 | 90.00 | 130.52 | 90.00 | -1650.972 eV | 0.70% | Download CIF |
| MACE-OFF | Cc (9) | 12.609 | 27.691 | 8.594 | 90.00 | 131.19 | 90.00 | -169201.791 kJ/mol | 1.00% | Download CIF |
| UMA Best | Cc (9) | 12.968 | 27.971 | 8.775 | 90.00 | 130.71 | 90.00 | -1644.197 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 13.187 | 27.518 | 8.412 | 90.00 | 129.58 | 90.00 | -1651.050 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 12.615 | 27.738 | 8.619 | 90.00 | 131.41 | 90.00 | -169201.792 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | Cc (9) | 12.863 | 28.272 | 8.783 | 90.00 | 130.87 | 90.00 | -1644.164 eV | 0.35% | 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.