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) | 7.324 | 7.661 | 12.578 | 75.11 | 76.07 | 61.53 | - | - | Download CIF |
| MACE | P-1 (2) | 6.893 | 7.331 | 12.432 | 78.05 | 76.80 | 66.11 | -397.655 eV | 2.66% | Download CIF |
| MACE-OFF | P-1 (2) | 7.260 | 7.603 | 12.465 | 91.95 | 103.46 | 118.28 | -51666.062 kJ/mol | 9.77% | Download CIF |
| UMA Best | P-1 (2) | 7.333 | 7.663 | 12.596 | 75.13 | 76.13 | 61.55 | -396.336 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.886 | 7.358 | 12.418 | 78.06 | 77.98 | 66.87 | -397.633 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.234 | 7.641 | 12.266 | 93.25 | 101.73 | 118.23 | -51666.063 kJ/mol | 9.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.372 | 7.729 | 12.564 | 93.51 | 102.72 | 118.07 | -396.319 eV | 9.68% | 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.