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 | Pccn (56) | 12.129 | 12.446 | 12.677 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 10.071 | 12.843 | 14.893 | 90.00 | 90.00 | 90.00 | -1107.209 eV | 6.27% | Download CIF |
| MACE-OFF | Pccn (56) | 12.314 | 12.401 | 12.235 | 90.00 | 90.00 | 90.00 | -227118.636 kJ/mol | 0.90% | Download CIF |
| UMA Best | Pccn (56) | 12.280 | 12.546 | 12.793 | 90.00 | 90.00 | 90.00 | -1112.496 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.715 | 10.434 | 15.658 | 90.00 | 90.70 | 90.00 | -1107.064 eV | 7.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.573 | 13.209 | 12.211 | 90.00 | 91.06 | 90.00 | -227118.340 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.767 | 13.225 | 12.797 | 90.00 | 90.44 | 90.00 | -1112.142 eV | 1.74% | 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.