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 | P43212 (96) | 9.088 | 9.088 | 41.348 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 9.018 | 9.018 | 40.982 | 90.00 | 90.00 | 90.00 | -2280.048 eV | 0.41% | Download CIF |
| MACE-OFF | P43212 (96) | 8.939 | 8.939 | 40.932 | 90.00 | 90.00 | 90.00 | -262106.045 kJ/mol | 0.71% | Download CIF |
| UMA Best | P43212 (96) | 9.096 | 9.096 | 41.369 | 90.00 | 90.00 | 90.00 | -2269.632 eV | 0.04% | Download CIF |
| GAFF+MACE | P43212 (96) | 9.128 | 9.128 | 40.429 | 90.00 | 90.00 | 90.00 | -2279.927 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 9.022 | 9.022 | 40.215 | 90.00 | 90.00 | 90.00 | -262106.167 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P43212 (96) | 9.226 | 9.226 | 40.387 | 90.00 | 90.00 | 90.00 | -2269.431 eV | 0.89% | 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.