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) | 7.234 | 8.999 | 16.907 | 90.00 | 92.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.217 | 8.899 | 16.692 | 90.00 | 91.84 | 90.00 | -724.995 eV | 0.49% | Download CIF |
| MACE-OFF | P21/c (14) | 6.459 | 8.970 | 15.875 | 90.00 | 101.62 | 90.00 | -86243.960 kJ/mol | 3.71% | Download CIF |
| UMA Best | P21/c (14) | 7.233 | 8.998 | 16.900 | 90.00 | 92.40 | 90.00 | -722.073 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.811 | 8.954 | 17.613 | 90.00 | 94.63 | 90.00 | -725.368 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.162 | 8.563 | 16.636 | 90.00 | 93.68 | 90.00 | -86965.237 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.232 | 8.998 | 16.904 | 90.00 | 92.33 | 90.00 | -722.028 eV | 0.02% | 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.