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 | P21/c (14) | 8.876 | 11.152 | 18.025 | 90.00 | 104.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.828 | 10.849 | 17.872 | 90.00 | 103.97 | 90.00 | -1191.762 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 8.762 | 11.077 | 17.433 | 90.00 | 104.58 | 90.00 | -137087.715 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 8.826 | 11.118 | 17.787 | 90.00 | 104.50 | 90.00 | -1188.240 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.845 | 10.840 | 17.938 | 90.00 | 105.38 | 90.00 | -1191.756 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.684 | 11.088 | 17.398 | 90.00 | 104.65 | 90.00 | -137087.657 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.708 | 11.337 | 17.840 | 90.00 | 105.94 | 90.00 | -1187.984 eV | 0.90% | 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.