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) | 6.064 | 8.552 | 9.765 | 68.95 | 85.35 | 86.81 | - | - | Download CIF |
| MACE | P-1 (2) | 5.922 | 8.048 | 9.518 | 69.75 | 84.65 | 83.37 | -305.631 eV | 2.25% | Download CIF |
| MACE-OFF | P-1 (2) | 5.895 | 8.282 | 9.336 | 68.86 | 87.77 | 86.65 | -29163.624 kJ/mol | 1.97% | Download CIF |
| UMA Best | P-1 (2) | 6.012 | 8.458 | 9.654 | 69.07 | 86.48 | 86.61 | -305.103 eV | 0.65% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.986 | 8.149 | 9.114 | 68.74 | 87.60 | 84.78 | -305.683 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.055 | 8.328 | 9.125 | 69.92 | 88.99 | 87.29 | -29163.606 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.129 | 8.443 | 9.239 | 69.88 | 89.34 | 87.43 | -305.101 eV | 1.80% | 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.