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) | 9.873 | 9.919 | 18.540 | 82.15 | 79.40 | 80.60 | - | - | Download CIF |
| MACE Best | P-1 (2) | 9.835 | 9.879 | 18.373 | 81.84 | 79.44 | 80.85 | -1160.042 eV | 0.34% | Download CIF |
| MACE-OFF | P-1 (2) | 9.562 | 9.564 | 18.262 | 79.85 | 81.02 | 81.55 | -111867.414 kJ/mol | 1.82% | Download CIF |
| UMA | P-1 (2) | 9.741 | 9.833 | 18.460 | 81.59 | 79.85 | 80.88 | -1158.076 eV | 0.56% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.877 | 9.948 | 17.556 | 82.81 | 83.11 | 82.89 | -1159.609 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.671 | 9.776 | 17.398 | 83.39 | 82.64 | 82.21 | -111867.120 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.868 | 9.873 | 17.691 | 82.45 | 83.07 | 81.50 | -1157.805 eV | 1.30% | 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.