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) | 4.034 | 19.797 | 12.286 | 90.00 | 94.33 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 4.048 | 19.966 | 11.957 | 90.00 | 96.06 | 90.00 | -696.760 eV | 0.80% | Download CIF |
| MACE-OFF | Cc (9) | 3.985 | 19.828 | 11.950 | 90.00 | 92.64 | 90.00 | -86416.971 kJ/mol | 0.84% | Download CIF |
| UMA Best | Cc (9) | 4.050 | 19.869 | 12.327 | 90.00 | 94.34 | 90.00 | -695.306 eV | 0.18% | Download CIF |
| GAFF+MACE | Cc (9) | 4.017 | 20.091 | 11.960 | 90.00 | 95.14 | 90.00 | -696.731 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 3.931 | 20.016 | 11.892 | 90.00 | 91.78 | 90.00 | -86416.951 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Cc (9) | 4.075 | 19.875 | 12.299 | 90.00 | 94.29 | 90.00 | -695.264 eV | 0.25% | 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.