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) | 8.320 | 7.360 | 14.584 | 90.00 | 105.94 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.221 | 7.257 | 14.312 | 90.00 | 105.49 | 90.00 | -589.843 eV | 0.79% | Download CIF |
| MACE-OFF | P21 (4) | 8.247 | 7.198 | 14.366 | 90.00 | 106.51 | 90.00 | -63570.105 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21 (4) | 8.325 | 7.366 | 14.596 | 90.00 | 105.93 | 90.00 | -586.326 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.272 | 7.236 | 14.061 | 90.00 | 104.36 | 90.00 | -589.835 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.274 | 7.192 | 14.282 | 90.00 | 106.24 | 90.00 | -63570.105 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21 (4) | 8.395 | 7.406 | 14.519 | 90.00 | 104.73 | 90.00 | -586.320 eV | 0.44% | 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.