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) | 7.286 | 10.138 | 12.084 | 91.97 | 106.50 | 110.15 | - | - | Download CIF |
| MACE | P-1 (2) | 7.140 | 10.032 | 11.767 | 92.52 | 105.28 | 110.74 | -520.652 eV | 1.17% | Download CIF |
| MACE-OFF | P-1 (2) | 7.195 | 9.975 | 11.989 | 92.16 | 106.23 | 110.21 | -68285.001 kJ/mol | 0.66% | Download CIF |
| UMA Best | P-1 (2) | 7.289 | 10.143 | 12.087 | 91.98 | 106.50 | 110.14 | -518.931 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.054 | 10.055 | 11.687 | 77.21 | 75.58 | 70.23 | -520.660 eV | 9.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.088 | 9.884 | 12.121 | 92.57 | 106.16 | 110.35 | -68285.005 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.094 | 10.115 | 12.374 | 92.46 | 106.53 | 109.63 | -518.895 eV | 0.98% | 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.