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) | 6.407 | 9.793 | 10.801 | 109.52 | 102.19 | 92.27 | - | - | Download CIF |
| MACE | P-1 (2) | 5.911 | 9.633 | 11.774 | 69.24 | 85.87 | 84.93 | -391.716 eV | 8.98% | Download CIF |
| MACE-OFF | P-1 (2) | 6.313 | 9.831 | 10.980 | 109.52 | 102.84 | 90.24 | -68900.605 kJ/mol | 0.83% | Download CIF |
| UMA Best | P-1 (2) | 6.436 | 9.856 | 10.879 | 109.54 | 102.18 | 92.30 | -387.455 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.275 | 10.091 | 10.505 | 114.13 | 100.62 | 92.43 | -391.765 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.370 | 9.975 | 10.904 | 112.51 | 102.37 | 91.08 | -68900.575 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.511 | 9.953 | 10.889 | 110.99 | 101.73 | 92.73 | -387.401 eV | 0.90% | 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.