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) | 7.973 | 11.062 | 11.744 | 78.30 | 80.06 | 75.76 | - | - | Download CIF |
| MACE | P-1 (2) | 8.024 | 11.064 | 11.664 | 77.16 | 79.82 | 75.34 | -671.966 eV | 0.39% | Download CIF |
| MACE-OFF | P-1 (2) | 7.733 | 10.955 | 11.407 | 79.33 | 79.95 | 76.70 | -74823.565 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 7.925 | 11.045 | 11.710 | 78.36 | 80.04 | 75.78 | -669.816 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.044 | 11.260 | 11.466 | 76.18 | 79.85 | 74.86 | -672.005 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.824 | 10.957 | 11.035 | 80.49 | 81.38 | 77.34 | -74823.533 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.735 | 11.437 | 11.532 | 77.37 | 74.54 | 80.53 | -669.827 eV | 2.40% | 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.