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) | 9.952 | 14.528 | 10.957 | 90.00 | 92.73 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.842 | 14.013 | 10.709 | 90.00 | 90.56 | 90.00 | -1045.784 eV | 1.35% | Download CIF |
| MACE-OFF | P21 (4) | 9.674 | 14.400 | 10.726 | 90.00 | 92.14 | 90.00 | -106495.898 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21 (4) | 9.936 | 14.515 | 10.945 | 90.00 | 92.72 | 90.00 | -1040.070 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 9.735 | 14.134 | 10.797 | 90.00 | 91.64 | 90.00 | -1045.714 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.617 | 14.489 | 10.766 | 90.00 | 91.92 | 90.00 | -106495.880 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21 (4) | 9.767 | 14.633 | 10.921 | 90.00 | 91.99 | 90.00 | -1040.012 eV | 0.55% | 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.