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) | 14.960 | 7.741 | 32.344 | 90.00 | 95.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.839 | 7.723 | 31.767 | 90.00 | 95.08 | 90.00 | -2722.280 eV | 0.49% | Download CIF |
| MACE-OFF | P21/c (14) | 14.806 | 7.602 | 31.824 | 90.00 | 95.37 | 90.00 | -298761.841 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 14.962 | 7.742 | 32.347 | 90.00 | 95.26 | 90.00 | -2704.375 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.745 | 7.899 | 31.231 | 90.00 | 93.36 | 90.00 | -2722.741 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.649 | 7.596 | 31.614 | 90.00 | 94.43 | 90.00 | -298761.931 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.964 | 7.755 | 32.258 | 90.00 | 94.08 | 90.00 | -2704.182 eV | 0.19% | 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.