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) | 6.246 | 10.913 | 21.598 | 89.22 | 85.58 | 81.53 | - | - | Download CIF |
| MACE | P-1 (2) | 5.895 | 10.826 | 21.976 | 90.50 | 93.26 | 98.17 | -976.790 eV | 3.73% | Download CIF |
| MACE-OFF | P-1 (2) | 6.132 | 10.652 | 21.265 | 89.56 | 84.97 | 81.54 | -97901.509 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 6.218 | 10.886 | 21.563 | 89.21 | 85.59 | 81.55 | -972.629 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.155 | 10.401 | 21.888 | 89.18 | 87.94 | 81.45 | -976.798 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.351 | 10.205 | 21.167 | 87.98 | 87.79 | 80.87 | -97901.363 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.467 | 10.334 | 21.569 | 87.96 | 87.61 | 81.09 | -972.338 eV | 1.84% | 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.