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) | 9.075 | 10.793 | 13.935 | 107.09 | 95.99 | 102.53 | - | - | Download CIF |
| MACE | P-1 (2) | 9.011 | 10.590 | 13.277 | 107.05 | 97.46 | 100.11 | -842.456 eV | 1.58% | Download CIF |
| MACE-OFF | P-1 (2) | 8.843 | 10.616 | 13.538 | 106.41 | 96.22 | 102.29 | -74384.103 kJ/mol | 1.28% | Download CIF |
| UMA Best | P-1 (2) | 9.015 | 10.664 | 13.758 | 106.21 | 96.88 | 102.63 | -839.302 eV | 0.69% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.825 | 10.884 | 13.140 | 108.63 | 94.44 | 99.97 | -842.471 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.380 | 11.266 | 13.265 | 108.47 | 94.14 | 99.44 | -74384.147 kJ/mol | 3.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.567 | 11.373 | 13.471 | 108.11 | 94.89 | 99.67 | -839.152 eV | 2.84% | 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.