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) | 7.624 | 12.778 | 19.210 | 90.00 | 92.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.505 | 12.188 | 18.633 | 90.00 | 90.47 | 90.00 | -1275.004 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 7.380 | 12.289 | 18.587 | 90.00 | 92.18 | 90.00 | -135739.948 kJ/mol | 1.74% | Download CIF |
| UMA Best | P21/c (14) | 7.574 | 12.698 | 19.149 | 90.00 | 92.33 | 90.00 | -1267.199 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.467 | 12.133 | 18.711 | 90.00 | 90.99 | 90.00 | -1274.954 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.391 | 12.230 | 18.630 | 90.00 | 91.99 | 90.00 | -135739.987 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.572 | 12.535 | 19.153 | 90.00 | 92.29 | 90.00 | -1267.226 eV | 0.50% | 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.