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) | 4.920 | 30.478 | 7.136 | 90.00 | 122.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.061 | 31.053 | 7.310 | 90.00 | 124.59 | 90.00 | -640.026 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 5.063 | 29.948 | 7.123 | 90.00 | 122.92 | 90.00 | -107503.184 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 4.947 | 30.972 | 7.206 | 90.00 | 121.70 | 90.00 | -636.856 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.072 | 31.090 | 7.334 | 90.00 | 125.48 | 90.00 | -639.994 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.056 | 29.782 | 7.101 | 90.00 | 122.34 | 90.00 | -107503.177 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.900 | 30.896 | 7.214 | 90.00 | 119.72 | 90.00 | -636.719 eV | 0.70% | 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.