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) | 7.927 | 8.348 | 10.237 | 94.80 | 102.50 | 105.76 | - | - | Download CIF |
| MACE | P-1 (2) | 7.835 | 8.116 | 9.938 | 94.55 | 102.91 | 104.17 | -421.912 eV | 1.35% | Download CIF |
| MACE-OFF | P-1 (2) | 7.787 | 8.218 | 9.805 | 94.98 | 104.83 | 105.29 | -50647.937 kJ/mol | 1.53% | Download CIF |
| UMA Best | P-1 (2) | 7.931 | 8.357 | 10.242 | 94.78 | 102.56 | 105.76 | -420.775 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.813 | 8.211 | 9.775 | 90.96 | 101.73 | 105.04 | -421.846 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.318 | 8.247 | 10.297 | 89.55 | 77.53 | 75.96 | -50647.882 kJ/mol | 7.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.009 | 8.268 | 10.081 | 87.91 | 83.15 | 73.26 | -420.534 eV | 6.02% | 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.