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) | 10.841 | 15.012 | 17.063 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.863 | 14.804 | 16.424 | 90.00 | 90.00 | 90.00 | -2049.380 eV | 0.89% | Download CIF |
| MACE-OFF | P212121 (19) | 10.656 | 14.515 | 16.625 | 90.00 | 90.00 | 90.00 | -170311.206 kJ/mol | 1.26% | Download CIF |
| UMA Best | P212121 (19) | 10.828 | 14.907 | 17.015 | 90.00 | 90.00 | 90.00 | -2039.716 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.813 | 14.610 | 16.878 | 90.00 | 90.00 | 90.00 | -2048.866 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.686 | 14.466 | 16.918 | 90.00 | 90.00 | 90.00 | -170311.104 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.734 | 14.839 | 17.190 | 90.00 | 90.00 | 90.00 | -2039.648 eV | 0.48% | 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.