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) | 8.165 | 8.350 | 13.678 | 100.10 | 90.53 | 119.23 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.165 | 8.350 | 13.678 | 100.10 | 90.53 | 119.23 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 8.008 | 8.152 | 13.244 | 79.80 | 89.55 | 60.64 | -61382.977 kJ/mol | 8.64% | Download CIF |
| UMA | P-1 (2) | 8.168 | 8.353 | 13.679 | 100.10 | 90.53 | 119.21 | -520.178 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.165 | 8.350 | 13.678 | 100.10 | 90.53 | 119.23 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.971 | 8.061 | 13.277 | 80.74 | 89.67 | 60.47 | -61382.966 kJ/mol | 8.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.024 | 8.075 | 14.030 | 98.68 | 92.17 | 119.57 | -520.119 eV | 1.58% | 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.