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 | Pbca (61) | 11.468 | 13.786 | 24.967 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.306 | 13.639 | 24.707 | 90.00 | 90.00 | 90.00 | -2674.972 eV | 0.59% | Download CIF |
| MACE-OFF | Pbca (61) | 11.346 | 13.745 | 24.615 | 90.00 | 90.00 | 90.00 | -286599.655 kJ/mol | 0.46% | Download CIF |
| UMA Best | Pbca (61) | 11.470 | 13.789 | 24.970 | 90.00 | 90.00 | 90.00 | -2657.477 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.533 | 13.506 | 24.380 | 90.00 | 90.00 | 90.00 | -2674.658 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.525 | 13.414 | 24.444 | 90.00 | 90.00 | 90.00 | -286599.637 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.725 | 13.489 | 25.008 | 90.00 | 90.00 | 90.00 | -2656.826 eV | 0.76% | 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.