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) | 9.767 | 13.868 | 14.871 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.842 | 13.177 | 15.138 | 90.00 | 90.00 | 90.00 | -1380.696 eV | 1.26% | Download CIF |
| MACE-OFF | P212121 (19) | 9.829 | 12.606 | 14.579 | 90.00 | 90.00 | 90.00 | -136861.508 kJ/mol | 1.95% | Download CIF |
| UMA Best | P212121 (19) | 9.662 | 13.743 | 14.909 | 90.00 | 90.00 | 90.00 | -1373.895 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.750 | 13.456 | 15.040 | 90.00 | 90.00 | 90.00 | -1379.670 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.751 | 12.781 | 14.614 | 90.00 | 90.00 | 90.00 | -136861.427 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.801 | 13.685 | 14.981 | 90.00 | 90.00 | 90.00 | -1373.003 eV | 0.40% | 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.