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) | 6.059 | 8.790 | 19.210 | 84.05 | 89.73 | 78.43 | - | - | Download CIF |
| MACE | P-1 (2) | 5.932 | 8.475 | 18.714 | 95.37 | 90.55 | 101.34 | -627.371 eV | 4.62% | Download CIF |
| MACE-OFF | P-1 (2) | 5.858 | 8.320 | 18.487 | 96.80 | 90.50 | 103.46 | -63689.900 kJ/mol | 5.64% | Download CIF |
| UMA | P-1 (2) | 5.957 | 8.600 | 18.928 | 95.95 | 90.35 | 101.53 | -624.454 eV | 4.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.841 | 8.611 | 18.698 | 89.21 | 89.40 | 74.81 | -627.386 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.800 | 8.600 | 18.683 | 89.35 | 89.18 | 72.85 | -63689.756 kJ/mol | 2.59% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 5.887 | 8.727 | 18.981 | 89.66 | 88.70 | 73.83 | -624.352 eV | 1.83% | 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.