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) | 5.093 | 11.550 | 16.654 | 92.33 | 93.57 | 101.18 | - | - | Download CIF |
| MACE Best | P-1 (2) | 5.093 | 11.550 | 16.654 | 92.33 | 93.57 | 101.18 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 5.005 | 11.375 | 16.311 | 92.71 | 93.77 | 101.32 | -64479.447 kJ/mol | 0.95% | Download CIF |
| UMA | P-1 (2) | 5.095 | 11.556 | 16.661 | 92.33 | 93.55 | 101.18 | -658.420 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.093 | 11.550 | 16.654 | 92.33 | 93.57 | 101.18 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.029 | 11.492 | 16.344 | 94.30 | 97.19 | 101.45 | -64479.310 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.192 | 11.695 | 16.555 | 81.15 | 81.19 | 77.32 | -658.110 eV | 5.02% | 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.