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) | 6.801 | 10.803 | 14.491 | 69.44 | 88.47 | 82.13 | - | - | Download CIF |
| MACE | P-1 (2) | 6.839 | 9.970 | 14.918 | 108.74 | 96.64 | 93.70 | -654.648 eV | 7.34% | Download CIF |
| MACE-OFF | P-1 (2) | 6.567 | 10.438 | 14.199 | 68.71 | 87.06 | 82.59 | -65842.069 kJ/mol | 1.71% | Download CIF |
| UMA Best | P-1 (2) | 6.802 | 10.812 | 14.510 | 69.39 | 88.47 | 82.14 | -650.056 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.813 | 9.986 | 15.010 | 108.84 | 97.30 | 93.73 | -654.638 eV | 7.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.434 | 10.001 | 14.946 | 71.67 | 82.83 | 83.95 | -65842.052 kJ/mol | 3.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.484 | 10.397 | 15.493 | 109.24 | 91.56 | 97.94 | -650.030 eV | 7.99% | 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.