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) | 7.823 | 10.865 | 14.778 | 90.00 | 113.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.739 | 10.509 | 14.624 | 90.00 | 113.89 | 90.00 | -773.315 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 7.319 | 10.644 | 14.465 | 90.00 | 112.50 | 90.00 | -88979.850 kJ/mol | 1.88% | Download CIF |
| UMA Best | P21/c (14) | 7.825 | 10.870 | 14.783 | 90.00 | 113.76 | 90.00 | -770.120 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.681 | 10.495 | 14.682 | 90.00 | 114.22 | 90.00 | -773.309 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.317 | 10.601 | 14.547 | 90.00 | 112.70 | 90.00 | -88979.847 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.791 | 10.761 | 14.897 | 90.00 | 113.58 | 90.00 | -770.097 eV | 0.38% | 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.