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) | 7.262 | 9.019 | 11.642 | 81.40 | 84.39 | 71.80 | - | - | Download CIF |
| MACE | P-1 (2) | 7.392 | 8.973 | 11.551 | 80.16 | 83.93 | 70.21 | -487.839 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 7.062 | 8.753 | 11.525 | 81.76 | 83.34 | 73.15 | -58962.820 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 7.263 | 9.028 | 11.655 | 81.41 | 84.36 | 71.83 | -486.783 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.592 | 8.950 | 11.394 | 78.68 | 80.89 | 69.48 | -487.832 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.348 | 8.714 | 11.267 | 78.90 | 78.71 | 73.38 | -58962.839 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.614 | 8.811 | 11.332 | 77.85 | 79.82 | 74.28 | -486.749 eV | 2.62% | 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.