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) | 7.357 | 14.877 | 12.727 | 90.00 | 107.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.329 | 15.586 | 12.487 | 90.00 | 113.75 | 90.00 | -933.384 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 7.225 | 13.980 | 12.903 | 90.00 | 108.04 | 90.00 | -103415.692 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 7.276 | 14.806 | 12.749 | 90.00 | 107.97 | 90.00 | -932.323 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.362 | 14.731 | 13.179 | 90.00 | 117.46 | 90.00 | -933.440 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.315 | 13.854 | 13.203 | 90.00 | 114.57 | 90.00 | -103415.715 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.475 | 14.829 | 12.988 | 90.00 | 114.36 | 90.00 | -932.180 eV | 1.29% | 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.