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) | 11.409 | 4.932 | 11.664 | 90.00 | 95.60 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.318 | 4.906 | 11.632 | 90.00 | 95.02 | 90.00 | -461.625 eV | 0.32% | Download CIF |
| MACE-OFF | P21 (4) | 11.198 | 4.868 | 11.419 | 90.00 | 95.28 | 90.00 | -56898.006 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21 (4) | 11.422 | 4.922 | 11.649 | 90.00 | 95.55 | 90.00 | -460.004 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 11.231 | 4.795 | 12.012 | 90.00 | 94.22 | 90.00 | -461.606 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.515 | 4.666 | 11.919 | 90.00 | 96.57 | 90.00 | -56897.816 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21 (4) | 11.612 | 4.761 | 11.951 | 90.00 | 96.39 | 90.00 | -459.926 eV | 1.36% | 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.