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) | 12.487 | 14.739 | 15.033 | 90.44 | 106.80 | 106.02 | - | - | Download CIF |
| MACE | P-1 (2) | 12.269 | 14.600 | 14.700 | 90.70 | 106.95 | 107.13 | -1615.719 eV | 0.96% | Download CIF |
| MACE-OFF | P-1 (2) | 12.179 | 14.375 | 14.452 | 91.86 | 105.65 | 105.94 | -168556.476 kJ/mol | 1.71% | Download CIF |
| UMA Best | P-1 (2) | 12.360 | 14.661 | 14.859 | 91.09 | 105.93 | 106.11 | -1608.568 eV | 0.60% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.229 | 14.465 | 14.777 | 90.73 | 107.38 | 106.92 | -1615.705 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.074 | 14.437 | 14.484 | 91.21 | 104.91 | 106.45 | -168556.448 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.228 | 14.732 | 14.737 | 91.27 | 104.89 | 106.63 | -1608.576 eV | 0.99% | 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.