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) | 6.798 | 10.140 | 12.700 | 74.61 | 85.56 | 79.31 | - | - | Download CIF |
| MACE | P-1 (2) | 6.971 | 10.101 | 12.114 | 71.49 | 83.06 | 79.35 | -552.451 eV | 1.78% | Download CIF |
| MACE-OFF | P-1 (2) | 6.710 | 10.063 | 12.446 | 74.38 | 86.20 | 79.94 | -69580.110 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 6.782 | 10.142 | 12.693 | 74.66 | 85.35 | 79.21 | -550.811 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.962 | 10.010 | 12.184 | 72.22 | 83.82 | 79.61 | -552.423 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.721 | 9.991 | 12.420 | 74.51 | 86.49 | 80.39 | -69580.114 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.776 | 10.119 | 12.676 | 74.68 | 85.75 | 79.28 | -550.780 eV | 0.15% | 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.