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 (4) | 11.386 | 9.065 | 12.329 | 90.00 | 107.45 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.934 | 8.824 | 12.307 | 90.00 | 106.67 | 90.00 | -783.282 eV | 1.21% | Download CIF |
| MACE-OFF | P21 (4) | 11.288 | 8.826 | 12.243 | 90.00 | 108.79 | 90.00 | -83334.250 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21 (4) | 11.408 | 9.037 | 12.301 | 90.00 | 108.05 | 90.00 | -780.306 eV | 0.18% | Download CIF |
| GAFF+MACE | P21 (4) | 11.046 | 8.763 | 12.232 | 90.00 | 106.07 | 90.00 | -783.279 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.387 | 8.763 | 12.120 | 90.00 | 108.19 | 90.00 | -83334.263 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21 (4) | 11.464 | 8.928 | 12.196 | 90.00 | 107.49 | 90.00 | -780.292 eV | 0.55% | 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.