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) | 10.323 | 15.176 | 13.218 | 90.00 | 119.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.003 | 14.779 | 12.772 | 90.00 | 117.96 | 90.00 | -1182.359 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 10.042 | 14.423 | 13.208 | 90.00 | 120.42 | 90.00 | -110632.825 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 10.260 | 14.989 | 13.171 | 90.00 | 119.15 | 90.00 | -1179.701 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.056 | 14.246 | 14.233 | 90.00 | 123.64 | 90.00 | -1181.977 eV | 3.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.155 | 14.141 | 14.427 | 90.00 | 124.43 | 90.00 | -110632.699 kJ/mol | 3.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.274 | 14.403 | 14.409 | 90.00 | 124.05 | 90.00 | -1179.348 eV | 2.87% | 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.