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) | 7.589 | 10.774 | 11.693 | 64.69 | 83.74 | 71.65 | - | - | Download CIF |
| MACE | P-1 (2) | 7.402 | 10.742 | 11.675 | 63.74 | 82.42 | 72.68 | -565.807 eV | 0.79% | Download CIF |
| MACE-OFF | P-1 (2) | 7.505 | 10.545 | 11.263 | 65.18 | 85.84 | 72.60 | -74540.697 kJ/mol | 1.48% | Download CIF |
| UMA Best | P-1 (2) | 7.594 | 10.783 | 11.702 | 64.69 | 83.70 | 71.61 | -564.062 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.410 | 10.676 | 11.717 | 64.15 | 82.49 | 72.17 | -565.775 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.474 | 10.464 | 11.298 | 65.68 | 85.39 | 72.67 | -74540.691 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.555 | 10.729 | 11.825 | 64.71 | 83.15 | 72.12 | -564.015 eV | 0.43% | 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.