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) | 7.890 | 9.750 | 9.847 | 96.74 | 103.57 | 91.49 | - | - | Download CIF |
| MACE | P-1 (2) | 7.594 | 9.396 | 9.829 | 84.13 | 74.60 | 86.11 | -491.464 eV | 5.61% | Download CIF |
| MACE-OFF | P-1 (2) | 7.602 | 9.553 | 9.656 | 97.80 | 104.72 | 90.89 | -54931.780 kJ/mol | 1.53% | Download CIF |
| UMA Best | P-1 (2) | 7.872 | 9.768 | 9.837 | 96.75 | 103.54 | 91.37 | -488.467 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.762 | 9.408 | 9.674 | 81.99 | 74.30 | 82.09 | -491.448 eV | 6.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.627 | 9.467 | 9.627 | 79.56 | 76.46 | 86.70 | -54931.782 kJ/mol | 5.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.893 | 9.660 | 9.681 | 80.15 | 76.99 | 85.77 | -488.472 eV | 4.97% | 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.