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) | 8.243 | 8.717 | 10.652 | 67.91 | 81.73 | 74.09 | - | - | Download CIF |
| MACE | P-1 (2) | 8.073 | 8.468 | 10.743 | 67.05 | 79.05 | 74.01 | -465.128 eV | 1.30% | Download CIF |
| MACE-OFF | P-1 (2) | 8.069 | 8.653 | 10.510 | 66.80 | 80.29 | 74.52 | -57092.314 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 8.261 | 8.733 | 10.671 | 67.93 | 81.65 | 74.32 | -464.272 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.043 | 8.479 | 10.701 | 67.36 | 89.99 | 74.43 | -465.137 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.083 | 8.629 | 10.526 | 66.47 | 80.04 | 74.91 | -57092.315 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.248 | 8.679 | 10.746 | 67.72 | 81.73 | 75.87 | -464.230 eV | 0.41% | 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.