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) | 9.672 | 10.254 | 12.479 | 84.62 | 79.39 | 77.95 | - | - | Download CIF |
| MACE | P-1 (2) | 9.455 | 9.637 | 13.704 | 76.51 | 78.89 | 79.47 | -790.794 eV | 3.95% | Download CIF |
| MACE-OFF | P-1 (2) | 9.556 | 9.781 | 12.161 | 87.55 | 81.41 | 78.71 | -99312.882 kJ/mol | 1.92% | Download CIF |
| UMA Best | P-1 (2) | 9.674 | 10.256 | 12.495 | 84.84 | 79.45 | 78.02 | -787.552 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.404 | 9.707 | 13.668 | 75.61 | 79.30 | 80.86 | -790.786 eV | 4.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.656 | 9.903 | 11.783 | 89.93 | 81.40 | 82.22 | -99312.844 kJ/mol | 2.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.695 | 10.022 | 12.168 | 88.24 | 80.95 | 81.39 | -787.579 eV | 1.63% | 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.