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) | 11.110 | 4.660 | 13.730 | 90.00 | 119.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.144 | 4.092 | 10.977 | 90.00 | 113.33 | 90.00 | -382.627 eV | 5.97% | Download CIF |
| MACE-OFF | P21/c (14) | 10.807 | 4.814 | 12.356 | 90.00 | 116.63 | 90.00 | -53470.279 kJ/mol | 2.91% | Download CIF |
| UMA Best | P21/c (14) | 11.108 | 4.664 | 13.744 | 90.00 | 119.23 | 90.00 | -385.064 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 11.056 | 4.087 | 11.206 | 90.00 | 113.32 | 90.00 | -382.613 eV | 5.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.494 | 4.081 | 12.995 | 90.00 | 110.32 | 90.00 | -53470.278 kJ/mol | 4.36% | Download CIF |
| GAFF+UMA | P21 (4) | 11.482 | 4.403 | 13.047 | 90.00 | 108.68 | 90.00 | -385.032 eV | 3.28% | 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.