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) | 7.323 | 12.634 | 13.301 | 89.37 | 86.75 | 87.09 | - | - | Download CIF |
| MACE | P-1 (2) | 7.421 | 12.480 | 13.207 | 89.71 | 85.45 | 88.98 | -773.528 eV | 0.87% | Download CIF |
| MACE-OFF | P-1 (2) | 7.229 | 12.546 | 13.181 | 89.51 | 86.68 | 87.71 | -107360.572 kJ/mol | 0.56% | Download CIF |
| UMA Best | P-1 (2) | 7.323 | 12.633 | 13.371 | 89.55 | 86.79 | 87.10 | -771.258 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.413 | 12.469 | 13.310 | 87.37 | 86.61 | 89.66 | -773.505 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.175 | 12.581 | 13.257 | 91.63 | 92.51 | 90.98 | -107360.578 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.082 | 12.926 | 13.488 | 92.80 | 91.83 | 92.94 | -771.094 eV | 2.50% | 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.