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) | 3.977 | 11.829 | 28.942 | 90.00 | 95.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.894 | 11.345 | 28.947 | 90.00 | 97.50 | 90.00 | -901.047 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 3.790 | 11.438 | 28.808 | 90.00 | 93.68 | 90.00 | -110038.168 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 3.977 | 11.829 | 28.956 | 90.00 | 95.03 | 90.00 | -897.172 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.868 | 11.273 | 28.998 | 90.00 | 97.21 | 90.00 | -900.978 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.820 | 11.298 | 28.970 | 90.00 | 92.36 | 90.00 | -110038.017 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.999 | 11.594 | 28.914 | 90.00 | 92.64 | 90.00 | -897.016 eV | 0.66% | 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.