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) | 9.589 | 10.537 | 17.360 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 9.589 | 10.537 | 17.360 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 9.549 | 10.505 | 17.390 | 90.00 | 90.00 | 90.00 | -194380.128 kJ/mol | 0.15% | Download CIF |
| UMA | Pbca (61) | 9.520 | 10.875 | 17.568 | 90.00 | 90.00 | 90.00 | -1040.571 eV | 0.85% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.949 | 9.978 | 18.286 | 90.00 | 90.00 | 90.00 | -1036.219 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.391 | 10.305 | 18.104 | 90.00 | 90.00 | 90.00 | -194379.819 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.524 | 10.834 | 17.685 | 90.00 | 90.00 | 90.00 | -1040.350 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.