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 | P21 (4) | 13.748 | 5.804 | 17.287 | 90.00 | 90.16 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.359 | 5.649 | 16.921 | 90.00 | 90.22 | 90.00 | -893.668 eV | 1.27% | Download CIF |
| MACE-OFF | P21 (4) | 13.646 | 5.582 | 16.762 | 90.00 | 90.03 | 90.00 | -121270.672 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21 (4) | 13.747 | 5.791 | 17.265 | 90.00 | 90.13 | 90.00 | -890.160 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.547 | 13.216 | 17.394 | 90.00 | 90.00 | 90.00 | -893.642 eV | 31.35% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.556 | 13.550 | 17.037 | 90.00 | 90.00 | 90.00 | -121270.639 kJ/mol | 32.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.643 | 13.275 | 18.198 | 90.00 | 90.00 | 90.00 | -889.831 eV | 32.17% | 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.