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) | 9.492 | 11.088 | 11.402 | 116.49 | 93.80 | 107.67 | - | - | Download CIF |
| MACE | P-1 (2) | 9.434 | 11.016 | 11.396 | 118.06 | 94.66 | 107.94 | -660.539 eV | 0.47% | Download CIF |
| MACE-OFF | P-1 (2) | 9.311 | 10.993 | 11.289 | 116.53 | 93.63 | 107.94 | -81611.266 kJ/mol | 0.67% | Download CIF |
| UMA Best | P-1 (2) | 9.496 | 11.095 | 11.408 | 116.51 | 93.80 | 107.68 | -657.765 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.373 | 10.898 | 11.542 | 116.40 | 97.83 | 108.29 | -660.547 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.291 | 10.589 | 11.529 | 112.67 | 97.65 | 108.84 | -81611.244 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.475 | 10.681 | 11.576 | 113.30 | 97.33 | 108.92 | -657.697 eV | 1.63% | 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.