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) | 4.786 | 13.030 | 8.727 | 90.00 | 94.38 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.663 | 12.639 | 8.567 | 90.00 | 94.81 | 90.00 | -367.073 eV | 1.27% | Download CIF |
| MACE-OFF | P21 (4) | 4.814 | 12.490 | 8.507 | 90.00 | 96.66 | 90.00 | -42412.424 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21 (4) | 4.745 | 12.772 | 8.691 | 90.00 | 95.07 | 90.00 | -365.474 eV | 0.61% | Download CIF |
| GAFF+MACE | P21 (4) | 4.695 | 12.432 | 8.530 | 90.00 | 95.52 | 90.00 | -367.069 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.839 | 12.322 | 8.514 | 90.00 | 97.00 | 90.00 | -42412.415 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21 (4) | 4.781 | 12.595 | 8.677 | 90.00 | 95.56 | 90.00 | -365.448 eV | 0.78% | 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.