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) | 12.675 | 5.479 | 22.647 | 90.00 | 120.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.080 | 4.815 | 24.456 | 90.00 | 119.53 | 90.00 | -856.402 eV | 4.27% | Download CIF |
| MACE-OFF | P21/c (14) | 9.348 | 5.487 | 20.599 | 90.00 | 101.66 | 90.00 | -110805.890 kJ/mol | 7.70% | Download CIF |
| UMA | P21/c (14) | 12.800 | 5.167 | 23.906 | 90.00 | 122.23 | 90.00 | -851.721 eV | 2.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.083 | 4.804 | 24.442 | 90.00 | 119.39 | 90.00 | -856.417 eV | 4.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.827 | 5.127 | 21.811 | 90.00 | 120.31 | 90.00 | -111795.168 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 13.038 | 5.378 | 22.763 | 90.00 | 121.02 | 90.00 | -851.790 eV | 0.87% | 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.