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) | 15.372 | 15.414 | 17.004 | 90.00 | 109.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.909 | 15.697 | 16.835 | 90.00 | 108.08 | 90.00 | -2539.814 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 15.204 | 15.358 | 16.697 | 90.00 | 109.57 | 90.00 | -298736.590 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 15.376 | 15.418 | 17.007 | 90.00 | 109.24 | 90.00 | -2528.305 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.714 | 16.014 | 16.618 | 90.00 | 102.41 | 90.00 | -2540.347 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.180 | 15.512 | 16.782 | 90.00 | 109.42 | 90.00 | -298736.520 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.412 | 15.664 | 17.082 | 90.00 | 109.60 | 90.00 | -2527.848 eV | 0.42% | 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.