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) | 6.765 | 15.593 | 17.347 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.718 | 15.407 | 17.121 | 90.00 | 90.00 | 90.00 | -1195.764 eV | 0.53% | Download CIF |
| MACE-OFF | P212121 (19) | 6.700 | 15.359 | 17.035 | 90.00 | 90.00 | 90.00 | -134767.366 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 6.769 | 15.598 | 17.356 | 90.00 | 90.00 | 90.00 | -1192.005 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.758 | 15.002 | 17.232 | 90.00 | 90.00 | 90.00 | -1195.688 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.927 | 14.653 | 16.883 | 90.00 | 90.00 | 90.00 | -134767.340 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.957 | 15.010 | 16.954 | 90.00 | 90.00 | 90.00 | -1191.819 eV | 1.47% | 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.