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 | P-1 (2) | 7.711 | 12.393 | 12.989 | 92.01 | 102.25 | 99.66 | - | - | Download CIF |
| MACE | P-1 (2) | 7.673 | 12.396 | 12.400 | 93.29 | 103.45 | 105.39 | -756.626 eV | 1.60% | Download CIF |
| MACE-OFF | P-1 (2) | 7.644 | 12.331 | 12.410 | 88.18 | 75.72 | 80.46 | -84863.749 kJ/mol | 5.56% | Download CIF |
| UMA Best | P-1 (2) | 7.699 | 12.389 | 12.955 | 91.83 | 102.42 | 99.67 | -755.844 eV | 0.11% | Download CIF |
| GAFF+MACE | P1 (1) | 7.732 | 11.905 | 12.954 | 90.05 | 106.12 | 98.18 | -756.666 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.763 | 12.060 | 12.723 | 88.38 | 76.49 | 85.19 | -84863.442 kJ/mol | 4.96% | Download CIF |
| GAFF+UMA | P1 (1) | 7.792 | 12.230 | 12.895 | 89.53 | 77.13 | 84.85 | -755.518 eV | 4.44% | 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.