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 | P43 (78) | 7.942 | 7.942 | 16.974 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43 (78) | 7.784 | 7.784 | 16.815 | 90.00 | 90.00 | 90.00 | -684.732 eV | 0.82% | Download CIF |
| MACE-OFF | P43 (78) | 7.892 | 7.892 | 17.356 | 90.00 | 90.00 | 90.00 | -78796.381 kJ/mol | 0.58% | Download CIF |
| UMA Best | P43 (78) | 7.947 | 7.947 | 16.993 | 90.00 | 90.00 | 90.00 | -683.003 eV | 0.04% | Download CIF |
| GAFF+MACE | P43 (78) | 7.702 | 7.702 | 16.981 | 90.00 | 90.00 | 90.00 | -684.571 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P43 (78) | 7.786 | 7.786 | 17.564 | 90.00 | 90.00 | 90.00 | -78796.365 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P43 (78) | 7.939 | 7.939 | 17.204 | 90.00 | 90.00 | 90.00 | -683.002 eV | 0.24% | 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.