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 | P-1 (2) | 5.779 | 10.648 | 14.389 | 86.80 | 78.75 | 78.61 | - | - | Download CIF |
| MACE | P-1 (2) | 5.662 | 10.638 | 13.855 | 90.15 | 101.37 | 102.67 | -580.305 eV | 5.60% | Download CIF |
| MACE-OFF | P-1 (2) | 5.608 | 10.386 | 13.806 | 87.79 | 80.12 | 79.26 | -58404.107 kJ/mol | 1.86% | Download CIF |
| UMA Best | P-1 (2) | 5.716 | 10.559 | 14.277 | 86.71 | 78.74 | 78.71 | -577.654 eV | 0.47% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.608 | 10.765 | 13.826 | 84.17 | 78.53 | 76.97 | -580.298 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.593 | 10.356 | 13.722 | 88.04 | 81.56 | 79.06 | -58404.105 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.648 | 10.616 | 14.129 | 87.26 | 81.56 | 77.54 | -577.631 eV | 1.13% | 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.