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) | 7.599 | 8.791 | 15.199 | 74.52 | 78.44 | 85.94 | - | - | Download CIF |
| MACE | P-1 (2) | 6.797 | 8.620 | 15.440 | 74.34 | 80.82 | 88.81 | -655.005 eV | 2.85% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.607 | 8.807 | 15.185 | 74.40 | 78.39 | 86.13 | -86780.741 kJ/mol | 0.10% | Download CIF |
| UMA | P-1 (2) | 7.669 | 8.920 | 15.427 | 74.57 | 78.56 | 86.39 | -651.182 eV | 0.70% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.798 | 8.630 | 15.426 | 74.12 | 81.00 | 89.13 | -655.005 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.618 | 8.682 | 15.319 | 73.81 | 78.35 | 87.01 | -86780.731 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.641 | 8.769 | 15.743 | 74.00 | 79.51 | 86.80 | -651.104 eV | 0.96% | 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.