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) | 13.193 | 21.080 | 15.092 | 90.00 | 117.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.075 | 20.821 | 14.624 | 90.00 | 115.34 | 90.00 | -2416.871 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 13.064 | 20.621 | 14.814 | 90.00 | 116.49 | 90.00 | -273001.218 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 13.249 | 20.820 | 15.007 | 90.00 | 116.85 | 90.00 | -2408.387 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.167 | 20.818 | 14.198 | 90.00 | 113.50 | 90.00 | -2416.860 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.059 | 20.535 | 14.267 | 90.00 | 111.06 | 90.00 | -273001.636 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.184 | 20.731 | 14.415 | 90.00 | 111.13 | 90.00 | -2408.338 eV | 1.64% | 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.