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) | 11.449 | 13.687 | 13.873 | 74.55 | 79.70 | 87.71 | - | - | Download CIF |
| MACE | P-1 (2) | 11.384 | 12.976 | 13.714 | 77.34 | 82.91 | 87.73 | -1332.999 eV | 1.71% | Download CIF |
| MACE-OFF | P-1 (2) | 11.364 | 13.500 | 13.501 | 74.67 | 79.68 | 88.17 | -149806.928 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 11.452 | 13.692 | 13.877 | 74.54 | 79.71 | 87.71 | -1326.221 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.334 | 12.988 | 13.734 | 77.28 | 83.06 | 87.75 | -1332.974 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.360 | 13.430 | 13.544 | 74.36 | 79.94 | 87.80 | -149806.918 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.474 | 13.492 | 13.945 | 74.28 | 80.34 | 87.28 | -1326.172 eV | 0.48% | 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.