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) | 8.126 | 8.745 | 12.571 | 89.87 | 76.80 | 62.72 | - | - | Download CIF |
| MACE | P-1 (2) | 7.932 | 8.685 | 12.867 | 79.67 | 77.99 | 63.85 | -527.217 eV | 2.06% | Download CIF |
| MACE-OFF | P-1 (2) | 8.004 | 8.427 | 12.263 | 90.23 | 103.11 | 118.22 | -65399.019 kJ/mol | 8.87% | Download CIF |
| UMA Best | P-1 (2) | 8.173 | 8.793 | 12.636 | 89.84 | 76.85 | 62.74 | -521.479 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.828 | 9.352 | 11.797 | 74.86 | 79.29 | 70.65 | -527.252 eV | 5.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.902 | 8.721 | 11.556 | 96.03 | 100.15 | 110.06 | -65398.722 kJ/mol | 8.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.001 | 9.147 | 11.989 | 95.57 | 100.80 | 110.46 | -521.375 eV | 8.96% | 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.