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/c (14) | 7.607 | 24.695 | 11.851 | 90.00 | 108.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.757 | 24.049 | 11.381 | 90.00 | 108.56 | 90.00 | -1430.814 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 7.459 | 24.213 | 11.326 | 90.00 | 107.51 | 90.00 | -153667.379 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 7.609 | 24.702 | 11.854 | 90.00 | 108.04 | 90.00 | -1426.646 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.649 | 24.197 | 11.422 | 90.00 | 107.70 | 90.00 | -1430.563 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.379 | 24.057 | 11.475 | 90.00 | 107.21 | 90.00 | -153667.278 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.487 | 25.490 | 11.650 | 90.00 | 105.77 | 90.00 | -1426.370 eV | 1.29% | 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.