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 | C2/c (15) | 27.087 | 6.361 | 13.783 | 90.00 | 107.12 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.188 | 6.309 | 13.892 | 90.00 | 113.34 | 90.00 | -1453.364 eV | 1.40% | Download CIF |
| MACE-OFF Best | C2/c (15) | 26.753 | 6.266 | 13.776 | 90.00 | 108.66 | 90.00 | -239099.026 kJ/mol | 0.61% | Download CIF |
| UMA | C2/c (15) | 27.374 | 6.483 | 13.885 | 90.00 | 106.88 | 90.00 | -1442.685 eV | 0.64% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.227 | 6.319 | 13.881 | 90.00 | 113.43 | 90.00 | -1453.364 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.246 | 6.197 | 13.748 | 90.00 | 109.21 | 90.00 | -239098.886 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.636 | 6.474 | 13.922 | 90.00 | 108.16 | 90.00 | -1442.548 eV | 0.90% | 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.