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) | 8.583 | 10.402 | 14.375 | 94.99 | 101.97 | 107.36 | - | - | Download CIF |
| MACE | P-1 (2) | 8.595 | 10.367 | 14.219 | 94.22 | 102.02 | 108.35 | -758.304 eV | 0.43% | Download CIF |
| MACE-OFF | P-1 (2) | 8.496 | 10.699 | 14.146 | 94.52 | 102.85 | 109.88 | -113442.792 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 8.593 | 10.415 | 14.397 | 94.97 | 101.99 | 107.35 | -754.892 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.692 | 10.413 | 14.218 | 94.12 | 103.44 | 109.67 | -758.278 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.518 | 10.703 | 14.147 | 94.62 | 103.04 | 109.96 | -113442.792 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.681 | 10.348 | 14.505 | 94.74 | 102.83 | 107.63 | -754.879 eV | 0.56% | 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.