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) | 10.376 | 5.941 | 37.263 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.983 | 5.652 | 37.836 | 90.00 | 90.00 | 90.00 | -1599.322 eV | 1.70% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.136 | 5.773 | 36.817 | 90.00 | 90.00 | 90.00 | -164706.025 kJ/mol | 1.06% | Download CIF |
| UMA Best | Pna21 (33) | 10.380 | 5.943 | 37.281 | 90.00 | 90.00 | 90.00 | -1597.538 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.029 | 5.640 | 37.593 | 90.00 | 90.00 | 90.00 | -1599.314 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 10.192 | 5.767 | 37.079 | 90.00 | 90.00 | 90.00 | -164705.852 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.417 | 5.945 | 37.231 | 90.00 | 90.00 | 90.00 | -1597.456 eV | 0.09% | 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.