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) | 6.693 | 7.676 | 15.165 | 86.80 | 85.60 | 68.44 | - | - | Download CIF |
| MACE | P-1 (2) | 7.180 | 7.400 | 14.700 | 89.61 | 84.92 | 66.69 | -479.133 eV | 2.81% | Download CIF |
| MACE-OFF | P-1 (2) | 6.599 | 7.777 | 14.872 | 85.21 | 81.23 | 65.85 | -60977.017 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 6.700 | 7.683 | 15.160 | 86.86 | 85.59 | 68.47 | -476.309 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.591 | 7.734 | 13.444 | 86.63 | 83.07 | 62.85 | -479.019 eV | 5.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.715 | 7.758 | 14.842 | 85.86 | 76.94 | 65.57 | -60977.021 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.507 | 8.070 | 13.640 | 88.99 | 86.05 | 62.79 | -476.063 eV | 5.33% | 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.