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) | 6.785 | 16.892 | 15.826 | 90.00 | 99.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.435 | 16.186 | 15.565 | 90.00 | 100.21 | 90.00 | -1256.975 eV | 1.89% | Download CIF |
| MACE-OFF | P21/c (14) | 6.653 | 16.350 | 15.482 | 90.00 | 99.99 | 90.00 | -147279.481 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 6.715 | 16.900 | 15.765 | 90.00 | 99.56 | 90.00 | -1247.066 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.441 | 16.152 | 15.596 | 90.00 | 100.44 | 90.00 | -1256.976 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.636 | 16.313 | 15.580 | 90.00 | 100.67 | 90.00 | -147279.481 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.707 | 16.725 | 15.847 | 90.00 | 100.13 | 90.00 | -1247.051 eV | 0.43% | 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.