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 | P1 (1) | 6.737 | 8.133 | 10.369 | 78.42 | 82.60 | 86.43 | - | - | Download CIF |
| MACE | P1 (1) | 6.646 | 8.171 | 9.845 | 80.30 | 85.91 | 89.39 | -369.242 eV | 1.90% | Download CIF |
| MACE-OFF | P1 (1) | 6.652 | 8.006 | 10.249 | 78.46 | 82.88 | 86.07 | -40598.481 kJ/mol | 0.73% | Download CIF |
| UMA Best | P1 (1) | 6.746 | 8.140 | 10.380 | 78.44 | 82.66 | 86.39 | -366.574 eV | 0.07% | Download CIF |
| GAFF+MACE | P1 (1) | 6.672 | 8.203 | 9.841 | 79.56 | 86.49 | 89.89 | -369.226 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.607 | 8.016 | 10.167 | 76.96 | 84.80 | 85.25 | -40598.488 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P1 (1) | 6.731 | 8.183 | 10.248 | 77.57 | 84.44 | 86.07 | -366.565 eV | 0.59% | 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.