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) | 4.724 | 12.107 | 15.687 | 84.55 | 87.21 | 88.58 | - | - | Download CIF |
| MACE | P-1 (2) | 4.653 | 12.082 | 15.666 | 84.33 | 88.75 | 89.10 | -627.519 eV | 0.52% | Download CIF |
| MACE-OFF | P-1 (2) | 4.599 | 11.834 | 15.225 | 83.85 | 89.37 | 87.87 | -70559.118 kJ/mol | 1.64% | Download CIF |
| UMA Best | P-1 (2) | 4.710 | 12.113 | 15.666 | 84.53 | 87.37 | 88.59 | -625.626 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.626 | 12.148 | 15.376 | 84.54 | 88.94 | 89.76 | -627.494 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.535 | 11.938 | 15.239 | 85.21 | 89.92 | 87.46 | -70559.115 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.625 | 12.179 | 15.635 | 86.13 | 88.42 | 87.44 | -625.589 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.