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 | P21 (4) | 4.788 | 16.790 | 9.077 | 90.00 | 93.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.663 | 16.758 | 8.645 | 90.00 | 94.36 | 90.00 | -471.820 eV | 1.31% | Download CIF |
| MACE-OFF | P21 (4) | 4.846 | 16.371 | 8.765 | 90.00 | 93.52 | 90.00 | -52646.742 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21 (4) | 4.793 | 16.801 | 9.092 | 90.00 | 93.78 | 90.00 | -470.466 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 4.723 | 17.611 | 8.319 | 90.00 | 94.95 | 90.00 | -471.572 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.851 | 17.387 | 8.282 | 90.00 | 95.12 | 90.00 | -52646.647 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P21 (4) | 4.823 | 17.568 | 8.564 | 90.00 | 94.60 | 90.00 | -470.375 eV | 1.91% | 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.