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) | 7.019 | 9.785 | 11.031 | 96.77 | 95.82 | 90.45 | - | - | Download CIF |
| MACE | P-1 (2) | 6.757 | 9.617 | 10.725 | 83.01 | 83.62 | 89.49 | -505.045 eV | 3.87% | Download CIF |
| MACE-OFF | P-1 (2) | 6.975 | 9.453 | 10.596 | 96.82 | 97.36 | 91.35 | -52123.861 kJ/mol | 1.56% | Download CIF |
| UMA Best | P-1 (2) | 6.992 | 9.752 | 10.993 | 96.64 | 95.90 | 90.42 | -502.064 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.676 | 9.453 | 10.831 | 84.92 | 82.18 | 86.95 | -505.072 eV | 4.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.966 | 9.391 | 10.625 | 96.14 | 98.08 | 90.99 | -52123.846 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.920 | 9.572 | 11.164 | 84.87 | 82.39 | 88.06 | -502.028 eV | 3.37% | 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.