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) | 13.192 | 8.440 | 14.673 | 90.00 | 94.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.254 | 8.223 | 14.257 | 90.00 | 97.21 | 90.00 | -1049.599 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 13.407 | 7.923 | 14.647 | 90.00 | 97.37 | 90.00 | -144781.749 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 13.210 | 8.379 | 14.566 | 90.00 | 94.81 | 90.00 | -1045.672 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.368 | 9.104 | 13.763 | 90.00 | 92.58 | 90.00 | -1049.987 eV | 3.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.339 | 8.267 | 13.881 | 90.00 | 97.35 | 90.00 | -144781.517 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.402 | 8.433 | 14.131 | 90.00 | 97.30 | 90.00 | -1045.271 eV | 1.11% | 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.