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) | 9.384 | 17.812 | 14.408 | 90.00 | 107.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.301 | 17.860 | 13.527 | 90.00 | 104.47 | 90.00 | -1542.533 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 8.932 | 17.504 | 14.048 | 90.00 | 106.74 | 90.00 | -150413.948 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 9.210 | 17.862 | 14.297 | 90.00 | 106.71 | 90.00 | -1537.507 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.280 | 17.788 | 13.577 | 90.00 | 103.80 | 90.00 | -1542.361 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.998 | 17.655 | 13.783 | 90.00 | 104.92 | 90.00 | -150413.833 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.296 | 17.730 | 14.018 | 90.00 | 105.45 | 90.00 | -1537.391 eV | 0.85% | 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.