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 (4) | 6.332 | 6.069 | 15.980 | 90.00 | 98.94 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.596 | 5.624 | 15.915 | 90.00 | 100.38 | 90.00 | -392.218 eV | 2.12% | Download CIF |
| MACE-OFF | P21 (4) | 6.211 | 5.934 | 15.185 | 90.00 | 98.51 | 90.00 | -44565.366 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21 (4) | 6.334 | 6.061 | 15.981 | 90.00 | 98.95 | 90.00 | -390.782 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 5.143 | 7.092 | 15.206 | 90.00 | 98.45 | 90.00 | -392.317 eV | 6.79% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.248 | 6.858 | 15.394 | 90.00 | 97.56 | 90.00 | -44565.080 kJ/mol | 5.76% | Download CIF |
| GAFF+UMA | P21 (4) | 6.045 | 6.166 | 15.889 | 90.00 | 100.83 | 90.00 | -390.759 eV | 1.29% | 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.