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 | P21/c (14) | 8.342 | 8.069 | 23.045 | 90.00 | 110.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.990 | 7.974 | 23.931 | 90.00 | 107.04 | 90.00 | -995.894 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 8.282 | 7.868 | 22.785 | 90.00 | 110.35 | 90.00 | -108110.222 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 8.346 | 8.071 | 23.053 | 90.00 | 110.11 | 90.00 | -990.712 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.041 | 8.056 | 23.249 | 90.00 | 105.49 | 90.00 | -995.585 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.048 | 7.560 | 23.990 | 90.00 | 106.00 | 90.00 | -108109.750 kJ/mol | 2.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.185 | 7.746 | 24.152 | 90.00 | 105.64 | 90.00 | -990.232 eV | 2.19% | 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.