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 | Pnma (62) | 18.765 | 6.919 | 17.259 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 17.917 | 7.287 | 16.483 | 90.00 | 90.00 | 90.00 | -1404.775 eV | 2.39% | Download CIF |
| MACE-OFF | Pnma (62) | 17.872 | 6.772 | 17.011 | 90.00 | 90.00 | 90.00 | -153673.533 kJ/mol | 1.39% | Download CIF |
| UMA Best | Pnma (62) | 18.633 | 6.903 | 17.294 | 90.00 | 90.00 | 90.00 | -1397.721 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.337 | 17.592 | 17.284 | 90.00 | 108.95 | 90.00 | -1404.883 eV | 37.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.905 | 17.450 | 17.807 | 90.00 | 106.63 | 90.00 | -153673.646 kJ/mol | 37.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.017 | 17.986 | 18.166 | 90.00 | 106.98 | 90.00 | -1397.581 eV | 39.54% | 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.