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) | 7.806 | 11.414 | 11.490 | 111.68 | 108.22 | 91.30 | - | - | Download CIF |
| MACE | P-1 (2) | 7.740 | 11.275 | 11.452 | 111.84 | 108.94 | 90.92 | -622.375 eV | 0.52% | Download CIF |
| MACE-OFF | P-1 (2) | 7.533 | 11.101 | 11.211 | 110.44 | 106.32 | 93.46 | -65711.008 kJ/mol | 1.94% | Download CIF |
| UMA Best | P-1 (2) | 7.809 | 11.420 | 11.494 | 111.68 | 108.20 | 91.30 | -619.534 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.858 | 11.419 | 11.516 | 61.77 | 88.98 | 71.89 | -622.374 eV | 8.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.687 | 11.166 | 11.604 | 116.09 | 93.21 | 108.97 | -65710.895 kJ/mol | 4.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.929 | 11.347 | 12.013 | 106.99 | 105.79 | 109.13 | -619.357 eV | 3.43% | 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.