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 (4) | 10.367 | 6.842 | 12.909 | 90.00 | 110.34 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.251 | 6.552 | 12.954 | 90.00 | 109.28 | 90.00 | -556.603 eV | 1.05% | Download CIF |
| MACE-OFF | P21 (4) | 10.317 | 6.571 | 12.719 | 90.00 | 109.57 | 90.00 | -76556.018 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21 (4) | 10.357 | 6.829 | 12.916 | 90.00 | 110.38 | 90.00 | -553.851 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 10.322 | 6.188 | 13.005 | 90.00 | 108.33 | 90.00 | -556.524 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.265 | 6.491 | 12.666 | 90.00 | 107.73 | 90.00 | -76555.952 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21 (4) | 10.508 | 6.615 | 12.871 | 90.00 | 109.95 | 90.00 | -553.740 eV | 0.87% | 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.