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) | 5.066 | 12.601 | 12.298 | 90.00 | 92.55 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.802 | 12.667 | 12.348 | 90.00 | 90.96 | 90.00 | -549.383 eV | 1.17% | Download CIF |
| MACE-OFF | P21 (4) | 5.037 | 12.563 | 12.219 | 90.00 | 92.59 | 90.00 | -73522.043 kJ/mol | 0.26% | Download CIF |
| UMA Best | P21 (4) | 5.069 | 12.616 | 12.304 | 90.00 | 92.55 | 90.00 | -547.844 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 4.686 | 12.692 | 12.641 | 90.00 | 90.34 | 90.00 | -549.397 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.982 | 12.854 | 12.003 | 90.00 | 91.04 | 90.00 | -73522.004 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21 (4) | 5.044 | 12.866 | 12.176 | 90.00 | 91.11 | 90.00 | -547.788 eV | 0.72% | 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.