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/c (14) | 16.829 | 7.823 | 14.604 | 90.00 | 104.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.823 | 7.867 | 13.737 | 90.00 | 106.59 | 90.00 | -1209.629 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 16.753 | 7.515 | 14.128 | 90.00 | 105.73 | 90.00 | -126853.132 kJ/mol | 1.35% | Download CIF |
| UMA | P21/c (14) | 16.874 | 7.649 | 14.558 | 90.00 | 104.99 | 90.00 | -1205.833 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.647 | 7.705 | 14.311 | 90.00 | 106.19 | 90.00 | -1209.552 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.947 | 7.624 | 14.173 | 90.00 | 107.34 | 90.00 | -126853.019 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 16.799 | 7.818 | 14.580 | 90.00 | 104.99 | 90.00 | -1205.709 eV | 0.08% | 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.