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 | P21/c (14) | 12.094 | 10.315 | 7.450 | 90.00 | 100.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.075 | 10.792 | 7.714 | 90.00 | 99.38 | 90.00 | -617.564 eV | 2.90% | Download CIF |
| MACE-OFF | P21/c (14) | 12.236 | 10.139 | 7.200 | 90.00 | 103.51 | 90.00 | -84441.481 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 12.104 | 10.325 | 7.456 | 90.00 | 100.87 | 90.00 | -613.599 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.877 | 10.961 | 7.782 | 90.00 | 98.80 | 90.00 | -617.579 eV | 3.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.126 | 10.182 | 7.256 | 90.00 | 103.75 | 90.00 | -84441.475 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.868 | 10.438 | 7.518 | 90.00 | 100.93 | 90.00 | -613.567 eV | 0.67% | 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.