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) | 10.476 | 10.714 | 10.266 | 90.00 | 105.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.777 | 10.404 | 10.160 | 90.00 | 104.23 | 90.00 | -780.978 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 10.183 | 10.719 | 10.028 | 90.00 | 103.39 | 90.00 | -101625.574 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 10.572 | 10.774 | 10.340 | 90.00 | 105.21 | 90.00 | -777.847 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.654 | 10.392 | 10.282 | 90.00 | 104.64 | 90.00 | -780.989 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.171 | 10.749 | 10.025 | 90.00 | 103.65 | 90.00 | -101625.558 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.710 | 10.737 | 10.276 | 90.00 | 105.80 | 90.00 | -777.747 eV | 0.49% | 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.