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) | 14.069 | 13.245 | 3.738 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.957 | 13.142 | 3.683 | 90.00 | 90.00 | 90.00 | -433.456 eV | 0.51% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.500 | 13.293 | 3.747 | 90.00 | 90.00 | 90.00 | -69847.735 kJ/mol | 0.61% | Download CIF |
| UMA Best | Pna21 (33) | 14.171 | 13.297 | 3.792 | 90.00 | 90.00 | 90.00 | -431.595 eV | 0.43% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.237 | 13.255 | 3.575 | 90.00 | 90.00 | 90.00 | -433.452 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.718 | 13.259 | 3.636 | 90.00 | 90.00 | 90.00 | -69847.711 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.137 | 13.315 | 3.819 | 90.00 | 90.00 | 90.00 | -431.592 eV | 0.53% | 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.