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 | Pccn (56) | 9.745 | 25.456 | 11.407 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 9.997 | 24.872 | 11.121 | 90.00 | 90.00 | 90.00 | -1813.394 eV | 1.23% | Download CIF |
| MACE-OFF | Pccn (56) | 9.638 | 25.132 | 11.320 | 90.00 | 90.00 | 90.00 | -243681.678 kJ/mol | 0.52% | Download CIF |
| UMA Best | Pccn (56) | 9.877 | 25.527 | 11.415 | 90.00 | 90.00 | 90.00 | -1804.847 eV | 0.29% | Download CIF |
| GAFF+MACE | Pccn (56) | 10.167 | 24.577 | 11.050 | 90.00 | 90.00 | 90.00 | -1813.344 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 9.824 | 24.737 | 11.227 | 90.00 | 90.00 | 90.00 | -243681.648 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | Pccn (56) | 10.213 | 24.876 | 11.414 | 90.00 | 90.00 | 90.00 | -1804.442 eV | 1.19% | 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.