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 | P212121 (19) | 7.639 | 16.003 | 17.950 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.637 | 15.899 | 17.898 | 90.00 | 90.00 | 90.00 | -1531.032 eV | 0.16% | Download CIF |
| MACE-OFF | P212121 (19) | 7.370 | 15.705 | 17.840 | 90.00 | 90.00 | 90.00 | -177947.443 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 7.640 | 16.005 | 17.955 | 90.00 | 90.00 | 90.00 | -1528.863 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.644 | 15.839 | 17.718 | 90.00 | 90.00 | 90.00 | -1530.816 eV | 0.40% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.304 | 15.676 | 17.789 | 90.00 | 90.00 | 90.00 | -177947.504 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.706 | 15.918 | 17.862 | 90.00 | 90.00 | 90.00 | -1528.797 eV | 0.31% | 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.