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 | P-1 (2) | 5.441 | 10.227 | 11.333 | 96.99 | 103.82 | 99.52 | - | - | Download CIF |
| MACE | P-1 (2) | 5.362 | 10.207 | 10.795 | 97.98 | 103.20 | 98.22 | -413.155 eV | 1.33% | Download CIF |
| MACE-OFF | P-1 (2) | 5.306 | 10.473 | 10.648 | 76.74 | 76.26 | 77.89 | -44826.856 kJ/mol | 8.25% | Download CIF |
| UMA Best | P-1 (2) | 5.442 | 10.234 | 11.330 | 96.99 | 103.85 | 99.49 | -411.312 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.945 | 9.052 | 10.967 | 71.06 | 78.59 | 83.25 | -413.400 eV | 10.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.326 | 10.354 | 10.600 | 79.40 | 76.00 | 79.04 | -44826.837 kJ/mol | 7.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.462 | 10.361 | 10.931 | 95.01 | 103.70 | 100.01 | -411.284 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.