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) | 6.973 | 12.315 | 13.685 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.904 | 12.125 | 13.341 | 90.00 | 90.00 | 90.00 | -754.776 eV | 0.84% | Download CIF |
| MACE-OFF | P212121 (19) | 6.733 | 12.220 | 13.450 | 90.00 | 90.00 | 90.00 | -93433.586 kJ/mol | 0.99% | Download CIF |
| UMA Best | P212121 (19) | 6.974 | 12.327 | 13.692 | 90.00 | 90.00 | 90.00 | -751.892 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.808 | 12.204 | 13.261 | 90.00 | 90.00 | 90.00 | -754.779 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.675 | 12.335 | 13.390 | 90.00 | 90.00 | 90.00 | -93433.578 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.807 | 12.443 | 13.531 | 90.00 | 90.00 | 90.00 | -751.870 eV | 0.76% | 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.