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) | 11.245 | 12.061 | 15.702 | 100.97 | 105.55 | 93.84 | - | - | Download CIF |
| MACE | P-1 (2) | 11.182 | 11.970 | 15.705 | 100.75 | 106.11 | 93.71 | -1358.589 eV | 0.31% | Download CIF |
| MACE-OFF | P-1 (2) | 11.110 | 12.079 | 15.493 | 101.98 | 106.12 | 93.59 | -153390.527 kJ/mol | 0.62% | Download CIF |
| UMA Best | P-1 (2) | 11.251 | 12.068 | 15.709 | 100.98 | 105.55 | 93.85 | -1353.067 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.574 | 11.582 | 15.841 | 108.00 | 101.35 | 94.25 | -1358.628 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.698 | 11.741 | 15.404 | 103.60 | 105.61 | 94.22 | -153390.328 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.798 | 11.840 | 15.659 | 102.66 | 105.58 | 94.39 | -1352.957 eV | 1.38% | 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.