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 | P212121 (19) | 7.659 | 9.908 | 36.420 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.607 | 9.786 | 35.095 | 90.00 | 90.00 | 90.00 | -1898.556 eV | 0.92% | Download CIF |
| MACE-OFF | P212121 (19) | 7.474 | 9.664 | 36.132 | 90.00 | 90.00 | 90.00 | -173852.293 kJ/mol | 0.94% | Download CIF |
| UMA Best | P212121 (19) | 7.595 | 9.836 | 36.479 | 90.00 | 90.00 | 90.00 | -1893.759 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.619 | 9.688 | 35.717 | 90.00 | 90.00 | 90.00 | -1898.366 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.501 | 9.589 | 35.868 | 90.00 | 90.00 | 90.00 | -173852.440 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.677 | 9.726 | 36.089 | 90.00 | 90.00 | 90.00 | -1893.794 eV | 0.50% | 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.