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) | 8.155 | 22.410 | 14.660 | 90.00 | 98.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.635 | 22.434 | 14.555 | 90.00 | 96.58 | 90.00 | -1749.303 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 7.967 | 21.828 | 14.387 | 90.00 | 97.70 | 90.00 | -197491.582 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 8.087 | 22.419 | 14.535 | 90.00 | 98.57 | 90.00 | -1740.761 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.687 | 21.975 | 14.889 | 90.00 | 97.72 | 90.00 | -1748.733 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.825 | 21.731 | 14.635 | 90.00 | 96.99 | 90.00 | -197491.596 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.965 | 21.990 | 14.799 | 90.00 | 97.05 | 90.00 | -1740.633 eV | 0.96% | 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.