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) | 5.076 | 9.423 | 9.479 | 86.03 | 83.19 | 86.78 | - | - | Download CIF |
| MACE | P-1 (2) | 3.950 | 11.755 | 13.010 | 114.89 | 91.01 | 98.79 | -140.973 eV | 18.54% | Download CIF |
| MACE-OFF | P-1 (2) | 4.772 | 9.000 | 9.500 | 86.54 | 86.74 | 87.55 | -51843.394 kJ/mol | 2.23% | Download CIF |
| UMA Best | P-1 (2) | 5.156 | 9.603 | 9.653 | 85.97 | 83.28 | 86.91 | -281.704 eV | 0.91% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.912 | 10.185 | 10.624 | 76.45 | 86.78 | 89.19 | -281.664 eV | 5.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.747 | 9.082 | 9.453 | 86.52 | 86.66 | 87.91 | -51843.390 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P1 (1) | 4.973 | 9.650 | 9.948 | 87.17 | 88.58 | 84.79 | -281.664 eV | 2.35% | 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.