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) | 11.519 | 14.431 | 10.949 | 90.00 | 101.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.221 | 14.097 | 10.449 | 90.00 | 103.29 | 90.00 | -1127.435 eV | 1.78% | Download CIF |
| MACE-OFF | P21/c (14) | 11.306 | 14.140 | 10.732 | 90.00 | 100.47 | 90.00 | -142738.757 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 11.517 | 14.414 | 10.948 | 90.00 | 101.08 | 90.00 | -1121.770 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.147 | 14.135 | 10.397 | 90.00 | 102.95 | 90.00 | -1127.457 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.248 | 14.292 | 10.526 | 90.00 | 98.96 | 90.00 | -142738.698 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.336 | 14.381 | 10.748 | 90.00 | 99.98 | 90.00 | -1121.481 eV | 0.73% | 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.