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) | 12.182 | 11.300 | 13.248 | 90.00 | 100.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.380 | 11.592 | 13.233 | 90.00 | 95.97 | 90.00 | -1199.745 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 11.973 | 11.025 | 12.965 | 90.00 | 100.51 | 90.00 | -143571.872 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 12.186 | 11.303 | 13.252 | 90.00 | 100.50 | 90.00 | -1196.059 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.519 | 11.606 | 12.800 | 90.00 | 94.65 | 90.00 | -1199.578 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.921 | 11.009 | 12.970 | 90.00 | 100.07 | 90.00 | -143571.877 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.076 | 11.382 | 13.246 | 90.00 | 98.69 | 90.00 | -1195.969 eV | 0.44% | 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.