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) | 7.666 | 8.133 | 12.387 | 95.98 | 105.39 | 100.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.778 | 8.206 | 11.756 | 97.35 | 104.99 | 101.08 | -481.072 eV | 1.43% | Download CIF |
| MACE-OFF | P-1 (2) | 7.611 | 8.043 | 12.354 | 96.15 | 105.47 | 101.77 | -58022.664 kJ/mol | 0.47% | Download CIF |
| UMA Best | P-1 (2) | 7.674 | 8.139 | 12.404 | 95.99 | 105.35 | 100.81 | -479.859 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.820 | 8.370 | 11.588 | 96.49 | 104.33 | 103.38 | -481.082 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.672 | 7.983 | 12.252 | 97.79 | 105.11 | 101.02 | -58022.697 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.819 | 7.883 | 12.797 | 105.60 | 99.17 | 98.23 | -479.798 eV | 3.10% | 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.