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) | 7.305 | 14.731 | 23.711 | 90.00 | 107.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.200 | 14.458 | 21.983 | 90.00 | 100.76 | 90.00 | -1573.417 eV | 2.38% | Download CIF |
| MACE-OFF | P21/c (14) | 7.052 | 14.875 | 22.844 | 90.00 | 105.05 | 90.00 | -194320.138 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 7.304 | 14.730 | 23.708 | 90.00 | 107.37 | 90.00 | -1567.370 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.260 | 14.073 | 21.681 | 90.00 | 97.79 | 90.00 | -1574.536 eV | 3.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.005 | 14.871 | 22.956 | 90.00 | 105.07 | 90.00 | -194320.132 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.269 | 14.729 | 23.467 | 90.00 | 106.89 | 90.00 | -1567.016 eV | 0.30% | 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.