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) | 15.444 | 15.513 | 17.111 | 90.00 | 110.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.933 | 15.737 | 16.815 | 90.00 | 108.37 | 90.00 | -2539.835 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 15.256 | 15.472 | 16.850 | 90.00 | 109.73 | 90.00 | -298736.477 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 15.386 | 15.534 | 17.076 | 90.00 | 109.93 | 90.00 | -2528.279 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.715 | 16.016 | 16.616 | 90.00 | 102.35 | 90.00 | -2540.349 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.188 | 15.505 | 16.792 | 90.00 | 109.49 | 90.00 | -298736.517 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.413 | 15.664 | 17.082 | 90.00 | 109.61 | 90.00 | -2527.848 eV | 0.26% | 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.