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) | 8.219 | 8.247 | 11.260 | 103.76 | 91.76 | 110.78 | - | - | Download CIF |
| MACE | P-1 (2) | 8.118 | 8.273 | 10.650 | 104.28 | 90.48 | 110.94 | -466.641 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 7.908 | 7.988 | 11.096 | 104.55 | 93.25 | 109.07 | -51708.021 kJ/mol | 1.77% | Download CIF |
| UMA Best | P-1 (2) | 8.161 | 8.189 | 11.176 | 103.91 | 91.50 | 110.69 | -465.943 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.099 | 8.293 | 10.581 | 103.83 | 91.58 | 110.49 | -466.643 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.648 | 8.216 | 10.981 | 94.41 | 102.70 | 107.66 | -51708.008 kJ/mol | 3.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.698 | 8.323 | 11.379 | 91.28 | 100.35 | 107.18 | -465.818 eV | 3.67% | 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.