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) | 5.791 | 15.493 | 15.935 | 82.34 | 79.72 | 79.33 | - | - | Download CIF |
| MACE | P-1 (2) | 5.594 | 15.499 | 15.533 | 82.72 | 79.69 | 79.69 | -932.173 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 5.603 | 15.205 | 15.755 | 82.90 | 79.85 | 79.61 | -91755.635 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 5.764 | 15.344 | 15.817 | 82.57 | 79.76 | 79.40 | -929.627 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.631 | 14.712 | 16.025 | 84.37 | 79.88 | 79.00 | -931.576 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.576 | 15.205 | 16.049 | 92.15 | 100.00 | 100.47 | -91755.594 kJ/mol | 5.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.699 | 15.280 | 16.077 | 92.51 | 100.20 | 100.71 | -929.573 eV | 5.46% | 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.