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) | 8.380 | 15.416 | 11.375 | 90.00 | 95.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.030 | 15.725 | 11.487 | 90.00 | 91.13 | 90.00 | -1010.800 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 8.181 | 15.104 | 11.234 | 90.00 | 97.05 | 90.00 | -102345.669 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 8.376 | 15.406 | 11.373 | 90.00 | 95.61 | 90.00 | -1005.766 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.022 | 15.730 | 11.506 | 90.00 | 90.86 | 90.00 | -1010.806 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.159 | 15.226 | 11.138 | 90.00 | 96.82 | 90.00 | -102345.677 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.360 | 15.465 | 11.318 | 90.00 | 96.08 | 90.00 | -1005.726 eV | 0.23% | 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.