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) | 11.655 | 16.349 | 10.340 | 90.00 | 101.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.027 | 15.929 | 10.434 | 90.00 | 96.07 | 90.00 | -1252.892 eV | 1.96% | Download CIF |
| MACE-OFF | P21/c (14) | 11.271 | 15.574 | 10.437 | 90.00 | 101.34 | 90.00 | -129284.233 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 11.607 | 16.276 | 10.310 | 90.00 | 101.19 | 90.00 | -1248.875 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.906 | 15.837 | 10.358 | 90.00 | 103.55 | 90.00 | -1251.408 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.784 | 16.068 | 10.246 | 90.00 | 105.08 | 90.00 | -129283.613 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.908 | 16.265 | 10.354 | 90.00 | 105.38 | 90.00 | -1248.346 eV | 0.85% | 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.