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 | P1 (1) | 7.137 | 10.492 | 23.524 | 96.57 | 91.75 | 108.86 | - | - | Download CIF |
| MACE | P1 (1) | 7.149 | 10.419 | 22.941 | 98.36 | 91.29 | 108.35 | -1133.580 eV | 0.81% | Download CIF |
| MACE-OFF | P1 (1) | 6.924 | 10.313 | 23.430 | 97.83 | 91.79 | 108.19 | -117823.996 kJ/mol | 1.03% | Download CIF |
| UMA Best | P1 (1) | 7.139 | 10.495 | 23.543 | 96.60 | 91.75 | 108.86 | -1128.869 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 7.190 | 10.216 | 23.056 | 98.13 | 92.21 | 105.98 | -1133.603 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.921 | 10.071 | 23.692 | 96.81 | 93.96 | 105.53 | -117823.927 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P1 (1) | 7.088 | 10.218 | 23.886 | 96.38 | 93.78 | 105.82 | -1128.783 eV | 1.29% | 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.