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 | C2/c (15) | 16.791 | 6.635 | 21.704 | 90.00 | 100.54 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.616 | 6.613 | 21.750 | 90.00 | 99.96 | 90.00 | -1585.784 eV | 0.32% | Download CIF |
| MACE-OFF | C2/c (15) | 16.627 | 6.447 | 21.071 | 90.00 | 99.94 | 90.00 | -181657.325 kJ/mol | 1.18% | Download CIF |
| UMA Best | C2/c (15) | 16.795 | 6.637 | 21.709 | 90.00 | 100.54 | 90.00 | -1578.903 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.463 | 6.587 | 22.004 | 90.00 | 100.09 | 90.00 | -1585.805 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.996 | 6.310 | 20.859 | 90.00 | 98.77 | 90.00 | -181657.330 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.862 | 6.411 | 20.525 | 90.00 | 96.35 | 90.00 | -1578.544 eV | 2.92% | 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.