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) | 29.466 | 10.127 | 6.139 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 29.389 | 10.115 | 6.124 | 90.00 | 90.00 | 90.00 | -1238.546 eV | 0.10% | Download CIF |
| MACE-OFF | Pna21 (33) | 28.838 | 9.929 | 6.017 | 90.00 | 90.00 | 90.00 | -118778.370 kJ/mol | 1.01% | Download CIF |
| UMA Best | Pna21 (33) | 29.481 | 10.131 | 6.141 | 90.00 | 90.00 | 90.00 | -1233.581 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 28.259 | 11.042 | 5.842 | 90.00 | 90.00 | 90.00 | -1238.342 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 28.582 | 10.822 | 5.683 | 90.00 | 90.00 | 90.00 | -118777.957 kJ/mol | 2.88% | Download CIF |
| GAFF+UMA | Pna21 (33) | 28.693 | 10.986 | 5.892 | 90.00 | 90.00 | 90.00 | -1233.301 eV | 2.52% | 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.