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) | 6.642 | 11.627 | 30.768 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.839 | 11.679 | 28.578 | 90.00 | 90.00 | 90.00 | -1522.521 eV | 1.75% | Download CIF |
| MACE-OFF | Pbca (61) | 6.331 | 11.803 | 30.285 | 90.00 | 90.00 | 90.00 | -169064.508 kJ/mol | 1.29% | Download CIF |
| UMA Best | Pbca (61) | 6.638 | 11.604 | 30.600 | 90.00 | 90.00 | 90.00 | -1516.498 eV | 0.13% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.293 | 13.333 | 30.928 | 90.00 | 90.00 | 90.00 | -1521.301 eV | 5.92% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.926 | 13.027 | 30.076 | 90.00 | 90.00 | 90.00 | -169063.548 kJ/mol | 4.18% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.216 | 12.696 | 31.782 | 90.00 | 90.00 | 90.00 | -1514.698 eV | 3.15% | 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.