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) | 5.786 | 6.789 | 8.629 | 107.34 | 96.71 | 104.79 | - | - | Download CIF |
| MACE | P-1 (2) | 5.573 | 6.597 | 8.588 | 108.03 | 96.85 | 106.51 | -210.080 eV | 1.40% | Download CIF |
| MACE-OFF | P-1 (2) | 5.602 | 6.666 | 8.432 | 106.45 | 97.90 | 105.57 | -30205.174 kJ/mol | 1.48% | Download CIF |
| UMA Best | P-1 (2) | 5.875 | 6.860 | 8.758 | 107.04 | 97.18 | 104.84 | -208.665 eV | 0.75% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.499 | 6.603 | 8.655 | 109.43 | 96.89 | 105.28 | -210.056 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.618 | 6.685 | 8.418 | 106.92 | 98.14 | 105.36 | -30205.170 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P1 (1) | 5.866 | 6.872 | 8.743 | 106.82 | 98.97 | 104.14 | -208.658 eV | 0.97% | 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.