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 | P1 (1) | 3.950 | 8.680 | 8.760 | 106.77 | 98.98 | 98.02 | - | - | Download CIF |
| MACE | P1 (1) | 3.570 | 8.763 | 8.776 | 102.04 | 101.01 | 101.56 | -196.398 eV | 2.75% | Download CIF |
| MACE-OFF | P-1 (2) | 3.725 | 8.339 | 8.841 | 69.82 | 80.05 | 82.33 | -25684.731 kJ/mol | 8.39% | Download CIF |
| UMA Best | P-1 (2) | 3.867 | 8.694 | 8.847 | 106.74 | 98.96 | 97.89 | -195.083 eV | 0.56% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.561 | 8.781 | 8.785 | 73.48 | 78.50 | 78.40 | -196.435 eV | 8.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.900 | 8.671 | 8.789 | 107.53 | 95.69 | 99.99 | -25829.155 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.812 | 8.732 | 8.890 | 106.21 | 99.38 | 97.94 | -195.084 eV | 1.03% | 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.