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) | 5.855 | 9.305 | 14.699 | 71.83 | 89.42 | 78.70 | - | - | Download CIF |
| MACE | P-1 (2) | 5.844 | 9.150 | 14.598 | 72.34 | 89.79 | 79.60 | -518.708 eV | 0.59% | Download CIF |
| MACE-OFF | P-1 (2) | 5.744 | 9.148 | 14.435 | 71.55 | 89.23 | 78.55 | -51150.777 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 5.861 | 9.310 | 14.706 | 71.84 | 89.37 | 78.68 | -517.057 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.864 | 9.274 | 14.495 | 72.46 | 84.52 | 80.26 | -518.636 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.701 | 9.390 | 14.048 | 72.69 | 85.79 | 80.32 | -51150.747 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.840 | 9.432 | 14.513 | 72.37 | 84.79 | 79.72 | -517.029 eV | 1.06% | 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.