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) | 10.723 | 11.567 | 11.779 | 93.55 | 90.94 | 92.35 | - | - | Download CIF |
| MACE | P-1 (2) | 10.555 | 11.419 | 11.518 | 84.72 | 85.24 | 89.08 | -980.332 eV | 2.49% | Download CIF |
| MACE-OFF | P-1 (2) | 10.567 | 11.476 | 11.515 | 94.01 | 90.46 | 92.17 | -109121.768 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 10.728 | 11.571 | 11.782 | 93.57 | 90.93 | 92.36 | -976.950 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.576 | 11.462 | 11.471 | 84.60 | 85.22 | 89.16 | -980.320 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.588 | 11.396 | 11.529 | 94.77 | 91.33 | 91.78 | -109121.761 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.905 | 11.200 | 11.986 | 94.26 | 92.10 | 92.52 | -976.888 eV | 1.29% | 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.