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) | 7.318 | 10.772 | 19.793 | 90.00 | 97.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.476 | 10.581 | 18.349 | 90.00 | 98.15 | 90.00 | -1061.763 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 7.154 | 10.625 | 18.767 | 90.00 | 95.97 | 90.00 | -120458.478 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 7.317 | 10.763 | 19.784 | 90.00 | 97.46 | 90.00 | -1056.791 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.517 | 10.580 | 18.321 | 90.00 | 97.74 | 90.00 | -1061.757 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.188 | 10.464 | 18.839 | 90.00 | 94.88 | 90.00 | -120458.501 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.293 | 10.535 | 19.556 | 90.00 | 95.92 | 90.00 | -1056.688 eV | 0.77% | 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.