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) | 8.186 | 12.137 | 16.204 | 98.73 | 93.10 | 104.69 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.186 | 12.137 | 16.204 | 98.73 | 93.10 | 104.69 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 8.238 | 12.131 | 16.109 | 98.52 | 92.87 | 105.57 | -184109.023 kJ/mol | 0.33% | Download CIF |
| UMA | P-1 (2) | 8.270 | 12.377 | 16.393 | 98.87 | 93.07 | 104.36 | -952.186 eV | 0.74% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.186 | 12.137 | 16.204 | 98.73 | 93.10 | 104.69 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.409 | 12.389 | 15.869 | 97.43 | 93.35 | 108.13 | -184109.355 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.229 | 12.201 | 16.556 | 98.98 | 91.07 | 102.82 | -952.031 eV | 0.92% | 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.