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) | 7.607 | 8.653 | 9.811 | 79.69 | 85.98 | 67.52 | - | - | Download CIF |
| MACE | P-1 (2) | 7.234 | 8.631 | 9.787 | 80.09 | 86.43 | 68.27 | -390.977 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 7.835 | 8.547 | 9.727 | 72.92 | 88.32 | 63.83 | -47224.130 kJ/mol | 2.03% | Download CIF |
| UMA Best | P-1 (2) | 7.682 | 8.758 | 9.858 | 79.35 | 86.49 | 67.91 | -388.764 eV | 0.56% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.054 | 6.771 | 9.805 | 90.22 | 101.45 | 104.80 | -195.533 eV | 17.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.270 | 6.817 | 9.831 | 91.66 | 101.78 | 96.36 | -23611.982 kJ/mol | 16.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.361 | 7.332 | 10.017 | 91.46 | 101.49 | 99.64 | -194.376 eV | 15.50% | 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.