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 | Pna21 (33) | 14.052 | 13.224 | 3.714 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.974 | 13.129 | 3.682 | 90.00 | 90.00 | 90.00 | -433.455 eV | 0.36% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.501 | 13.290 | 3.747 | 90.00 | 90.00 | 90.00 | -69847.735 kJ/mol | 0.76% | Download CIF |
| UMA Best | Pna21 (33) | 14.063 | 13.235 | 3.715 | 90.00 | 90.00 | 90.00 | -431.568 eV | 0.03% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.238 | 13.256 | 3.575 | 90.00 | 90.00 | 90.00 | -433.453 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.718 | 13.257 | 3.638 | 90.00 | 90.00 | 90.00 | -69847.711 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.135 | 13.314 | 3.819 | 90.00 | 90.00 | 90.00 | -431.592 eV | 0.69% | 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.