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) | 11.270 | 5.586 | 17.819 | 90.00 | 101.62 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.128 | 5.549 | 17.641 | 90.00 | 102.98 | 90.00 | -746.218 eV | 0.61% | Download CIF |
| MACE-OFF | P21 (4) | 11.165 | 5.387 | 17.654 | 90.00 | 102.15 | 90.00 | -81187.133 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21 (4) | 11.276 | 5.588 | 17.828 | 90.00 | 101.63 | 90.00 | -741.733 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 11.056 | 5.535 | 17.816 | 90.00 | 103.47 | 90.00 | -746.208 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.085 | 5.383 | 17.787 | 90.00 | 101.94 | 90.00 | -81187.109 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21 (4) | 11.158 | 5.546 | 18.100 | 90.00 | 101.71 | 90.00 | -741.707 eV | 0.55% | 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.