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) | 15.517 | 12.726 | 16.627 | 90.00 | 97.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.417 | 12.370 | 16.762 | 90.00 | 97.13 | 90.00 | -2199.479 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 15.354 | 12.505 | 16.390 | 90.00 | 97.41 | 90.00 | -233093.915 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 15.521 | 12.727 | 16.629 | 90.00 | 97.33 | 90.00 | -2193.204 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.223 | 12.161 | 17.098 | 90.00 | 97.29 | 90.00 | -2199.706 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.303 | 12.584 | 16.264 | 90.00 | 99.61 | 90.00 | -233093.728 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.467 | 12.749 | 16.430 | 90.00 | 99.05 | 90.00 | -2193.053 eV | 0.44% | 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.