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) | 3.881 | 10.660 | 26.550 | 90.00 | 94.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.981 | 10.532 | 26.286 | 90.00 | 96.91 | 90.00 | -733.360 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 4.054 | 10.360 | 25.583 | 90.00 | 93.98 | 90.00 | -93275.789 kJ/mol | 1.90% | Download CIF |
| UMA Best | P21/c (14) | 3.882 | 10.666 | 26.564 | 90.00 | 94.84 | 90.00 | -732.825 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.055 | 10.515 | 25.857 | 90.00 | 95.91 | 90.00 | -733.362 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.055 | 10.527 | 25.171 | 90.00 | 92.29 | 90.00 | -93275.704 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.017 | 10.847 | 26.302 | 90.00 | 94.13 | 90.00 | -732.800 eV | 1.10% | 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.