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) | 27.514 | 5.574 | 12.931 | 90.00 | 103.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 28.704 | 5.271 | 12.188 | 90.00 | 101.47 | 90.00 | -1275.435 eV | 2.74% | Download CIF |
| MACE-OFF | P21/c (14) | 27.213 | 5.365 | 12.254 | 90.00 | 102.57 | 90.00 | -132026.393 kJ/mol | 1.74% | Download CIF |
| UMA Best | P21/c (14) | 27.520 | 5.575 | 12.939 | 90.00 | 103.22 | 90.00 | -1273.341 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 27.598 | 5.479 | 11.947 | 90.00 | 102.05 | 90.00 | -1274.964 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 26.852 | 5.465 | 12.158 | 90.00 | 102.77 | 90.00 | -132026.342 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 27.286 | 5.626 | 12.327 | 90.00 | 102.68 | 90.00 | -1273.271 eV | 1.12% | 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.