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) | 7.836 | 10.012 | 10.063 | 81.65 | 69.39 | 75.31 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.836 | 10.012 | 10.063 | 81.65 | 69.39 | 75.31 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.362 | 9.732 | 9.860 | 82.11 | 73.34 | 75.09 | -72146.154 kJ/mol | 2.24% | Download CIF |
| UMA | P-1 (2) | 7.856 | 10.063 | 10.079 | 81.52 | 75.10 | 69.50 | -441.015 eV | 1.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.836 | 10.012 | 10.063 | 81.65 | 69.39 | 75.31 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.193 | 9.688 | 9.922 | 84.78 | 72.30 | 75.33 | -72146.113 kJ/mol | 2.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.362 | 10.315 | 10.316 | 78.60 | 76.69 | 72.13 | -440.753 eV | 3.18% | 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.