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 | P-1 (2) | 5.678 | 11.973 | 12.148 | 99.56 | 99.96 | 99.35 | - | - | Download CIF |
| MACE Best | P-1 (2) | 5.653 | 11.809 | 12.040 | 99.80 | 100.28 | 100.25 | -556.846 eV | 0.59% | Download CIF |
| MACE-OFF | P-1 (2) | 5.706 | 11.527 | 11.861 | 77.23 | 77.21 | 79.64 | -49350.231 kJ/mol | 7.10% | Download CIF |
| UMA | P-1 (2) | 5.826 | 11.932 | 12.176 | 98.72 | 102.28 | 101.58 | -554.374 eV | 1.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.571 | 11.692 | 12.068 | 86.69 | 80.18 | 80.18 | -556.135 eV | 5.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.556 | 11.619 | 11.880 | 86.03 | 79.55 | 80.32 | -49350.193 kJ/mol | 6.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.748 | 11.835 | 12.143 | 76.68 | 76.76 | 79.49 | -554.568 eV | 6.51% | 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.