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) | 6.670 | 9.506 | 19.445 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.522 | 9.179 | 18.925 | 90.00 | 90.00 | 90.00 | -890.015 eV | 1.39% | Download CIF |
| MACE-OFF | P212121 (19) | 6.543 | 9.336 | 19.302 | 90.00 | 90.00 | 90.00 | -117292.816 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 6.676 | 9.481 | 19.448 | 90.00 | 90.00 | 90.00 | -887.320 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.522 | 9.176 | 18.910 | 90.00 | 90.00 | 90.00 | -890.046 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.521 | 9.309 | 19.398 | 90.00 | 90.00 | 90.00 | -117292.796 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.644 | 9.503 | 19.557 | 90.00 | 90.00 | 90.00 | -887.217 eV | 0.16% | 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.