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 | P-1 (2) | 9.760 | 13.590 | 14.357 | 84.95 | 88.47 | 76.10 | - | - | Download CIF |
| MACE | P-1 (2) | 9.573 | 13.569 | 14.269 | 84.56 | 88.67 | 76.19 | -1285.499 eV | 0.51% | Download CIF |
| MACE-OFF | P-1 (2) | 9.528 | 13.447 | 13.943 | 83.21 | 88.41 | 75.95 | -128818.786 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 9.762 | 13.597 | 14.361 | 84.93 | 88.47 | 76.09 | -1280.018 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.552 | 13.573 | 14.376 | 84.40 | 88.46 | 76.49 | -1285.387 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.596 | 13.462 | 14.000 | 83.35 | 88.31 | 76.10 | -128818.662 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.777 | 13.622 | 14.329 | 84.80 | 88.34 | 76.32 | -1279.903 eV | 0.15% | 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.