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) | 8.158 | 9.589 | 10.500 | 108.78 | 106.23 | 94.61 | - | - | Download CIF |
| MACE | P-1 (2) | 7.974 | 9.387 | 10.492 | 109.86 | 107.15 | 93.48 | -498.072 eV | 1.03% | Download CIF |
| MACE-OFF | P-1 (2) | 7.990 | 9.324 | 10.183 | 108.13 | 105.92 | 95.07 | -57225.250 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 8.116 | 9.544 | 10.442 | 108.57 | 106.29 | 94.57 | -495.966 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.000 | 9.367 | 10.526 | 110.05 | 107.97 | 92.88 | -498.056 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.020 | 9.297 | 10.134 | 107.66 | 106.52 | 95.17 | -57225.251 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.223 | 9.462 | 10.361 | 107.65 | 107.45 | 94.53 | -495.935 eV | 0.80% | 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.