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) | 9.442 | 16.049 | 12.831 | 90.00 | 92.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.186 | 15.990 | 12.763 | 90.00 | 94.84 | 90.00 | -1310.911 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 9.236 | 15.588 | 12.443 | 90.00 | 94.58 | 90.00 | -145673.488 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 9.428 | 16.023 | 12.802 | 90.00 | 92.63 | 90.00 | -1306.230 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.216 | 16.021 | 12.706 | 90.00 | 94.58 | 90.00 | -1310.867 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.456 | 15.502 | 12.316 | 90.00 | 94.40 | 90.00 | -145673.460 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.604 | 15.888 | 12.567 | 90.00 | 93.49 | 90.00 | -1306.094 eV | 0.87% | 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.