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) | 10.803 | 18.684 | 11.742 | 90.00 | 104.55 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.491 | 18.336 | 11.481 | 90.00 | 104.53 | 90.00 | -1542.555 eV | 1.16% | Download CIF |
| MACE-OFF | P21 (4) | 10.589 | 18.343 | 11.653 | 90.00 | 105.27 | 90.00 | -162284.692 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21 (4) | 10.805 | 18.688 | 11.746 | 90.00 | 104.55 | 90.00 | -1536.853 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 10.364 | 18.285 | 11.681 | 90.00 | 105.20 | 90.00 | -1542.462 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.396 | 18.329 | 11.937 | 90.00 | 105.66 | 90.00 | -162284.427 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21 (4) | 10.566 | 18.550 | 12.011 | 90.00 | 104.82 | 90.00 | -1536.689 eV | 0.89% | 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.