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) | 6.428 | 9.912 | 12.455 | 94.74 | 92.64 | 102.79 | - | - | Download CIF |
| MACE | P-1 (2) | 6.356 | 9.768 | 12.573 | 77.44 | 87.76 | 79.11 | -517.238 eV | 4.83% | Download CIF |
| MACE-OFF | P-1 (2) | 6.331 | 9.592 | 12.128 | 94.96 | 91.56 | 101.80 | -66272.778 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 6.433 | 9.918 | 12.470 | 94.77 | 92.60 | 102.76 | -513.275 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.369 | 9.797 | 12.594 | 77.12 | 87.68 | 78.83 | -517.227 eV | 4.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.224 | 9.421 | 12.328 | 92.07 | 91.72 | 102.43 | -66272.760 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.305 | 9.703 | 12.811 | 92.33 | 91.30 | 103.99 | -513.251 eV | 1.60% | 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.