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) | 6.835 | 9.436 | 20.985 | 90.00 | 108.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.887 | 9.343 | 20.775 | 90.00 | 106.09 | 90.00 | -874.481 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 6.527 | 9.218 | 20.744 | 90.00 | 106.99 | 90.00 | -117693.927 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 6.813 | 9.408 | 20.980 | 90.00 | 107.99 | 90.00 | -871.432 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.904 | 9.379 | 20.362 | 90.00 | 103.74 | 90.00 | -874.487 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.517 | 9.263 | 20.439 | 90.00 | 106.50 | 90.00 | -117693.867 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.836 | 9.531 | 20.456 | 90.00 | 106.77 | 90.00 | -871.330 eV | 0.72% | 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.