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 | P212121 (19) | 6.833 | 9.340 | 20.705 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.593 | 9.475 | 19.575 | 90.00 | 90.00 | 90.00 | -869.664 eV | 1.74% | Download CIF |
| MACE-OFF | P212121 (19) | 6.742 | 9.250 | 19.943 | 90.00 | 90.00 | 90.00 | -105473.527 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 6.832 | 9.315 | 20.570 | 90.00 | 90.00 | 90.00 | -865.598 eV | 0.15% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.742 | 9.492 | 18.913 | 90.00 | 90.00 | 90.00 | -869.896 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.034 | 8.919 | 19.701 | 90.00 | 90.00 | 90.00 | -105473.523 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.959 | 9.235 | 20.302 | 90.00 | 90.00 | 90.00 | -865.491 eV | 0.82% | 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.