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) | 7.623 | 20.388 | 12.034 | 90.00 | 120.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.514 | 19.776 | 12.021 | 90.00 | 121.41 | 90.00 | -1090.818 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 7.259 | 20.028 | 11.790 | 90.00 | 120.95 | 90.00 | -128234.162 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 7.623 | 20.391 | 12.037 | 90.00 | 120.51 | 90.00 | -1086.765 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.509 | 19.677 | 11.998 | 90.00 | 120.89 | 90.00 | -1090.766 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.184 | 19.821 | 11.700 | 90.00 | 118.40 | 90.00 | -128234.211 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.487 | 20.118 | 11.961 | 90.00 | 120.28 | 90.00 | -1086.850 eV | 0.64% | 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.