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 | P1 (1) | 9.165 | 9.788 | 29.367 | 80.97 | 87.46 | 89.46 | - | - | Download CIF |
| MACE | P1 (1) | 9.112 | 9.773 | 29.402 | 80.87 | 87.37 | 89.34 | -1763.044 eV | 0.17% | Download CIF |
| MACE-OFF | P1 (1) | 8.868 | 9.616 | 29.043 | 81.54 | 87.38 | 89.32 | -160917.333 kJ/mol | 1.09% | Download CIF |
| UMA Best | P1 (1) | 9.166 | 9.790 | 29.379 | 80.98 | 87.46 | 89.46 | -1756.606 eV | 0.01% | Download CIF |
| GAFF+MACE | P1 (1) | 8.999 | 9.791 | 29.412 | 99.37 | 91.29 | 90.12 | -1762.822 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 8.836 | 9.663 | 29.239 | 98.68 | 91.78 | 90.15 | -160916.930 kJ/mol | 2.99% | Download CIF |
| GAFF+UMA | P1 (1) | 9.109 | 9.843 | 29.307 | 98.61 | 91.41 | 90.18 | -1756.356 eV | 2.29% | 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.