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) | 7.664 | 8.493 | 16.026 | 97.02 | 103.11 | 108.61 | - | - | Download CIF |
| MACE | P-1 (2) | 7.668 | 8.463 | 15.944 | 97.00 | 102.92 | 108.76 | -648.906 eV | 0.18% | Download CIF |
| MACE-OFF | P-1 (2) | 7.474 | 8.362 | 15.696 | 95.65 | 103.47 | 108.99 | -62689.407 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 7.666 | 8.502 | 16.038 | 96.95 | 103.13 | 108.61 | -647.337 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.582 | 8.512 | 15.920 | 98.18 | 101.95 | 106.92 | -648.826 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.361 | 8.421 | 15.625 | 96.62 | 103.18 | 106.73 | -62689.349 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.602 | 8.520 | 16.059 | 97.96 | 102.84 | 105.94 | -647.273 eV | 0.58% | 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.