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) | 3.964 | 10.560 | 9.730 | 90.00 | 91.47 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 3.978 | 10.534 | 9.587 | 90.00 | 92.37 | 90.00 | -276.859 eV | 0.43% | Download CIF |
| MACE-OFF | P21 (4) | 3.759 | 10.065 | 9.827 | 90.00 | 91.74 | 90.00 | -31083.230 kJ/mol | 1.84% | Download CIF |
| UMA | P21 (4) | 3.919 | 10.427 | 9.584 | 90.00 | 91.19 | 90.00 | -275.618 eV | 0.68% | Download CIF |
| GAFF+MACE | P21 (4) | 4.119 | 10.324 | 9.659 | 90.00 | 95.01 | 90.00 | -276.835 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.847 | 10.013 | 9.723 | 90.00 | 91.70 | 90.00 | -31083.207 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21 (4) | 3.963 | 10.317 | 9.610 | 90.00 | 91.82 | 90.00 | -275.580 eV | 0.62% | 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.