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) | 8.101 | 8.183 | 9.570 | 88.20 | 80.52 | 76.09 | - | - | Download CIF |
| MACE | P-1 (2) | 7.989 | 8.152 | 9.503 | 87.86 | 80.84 | 75.86 | -417.202 eV | 0.49% | Download CIF |
| MACE-OFF | P-1 (2) | 8.019 | 8.069 | 9.346 | 88.12 | 80.77 | 75.79 | -43668.336 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 8.105 | 8.191 | 9.578 | 88.25 | 80.54 | 76.11 | -414.775 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.881 | 7.917 | 9.782 | 90.47 | 93.58 | 102.55 | -417.239 eV | 5.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.994 | 8.010 | 9.297 | 85.66 | 88.21 | 75.45 | -43668.293 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.101 | 8.145 | 9.611 | 86.41 | 88.60 | 75.47 | -414.748 eV | 1.12% | 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.