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) | 12.556 | 7.618 | 15.260 | 90.00 | 109.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.528 | 7.570 | 15.209 | 90.00 | 110.69 | 90.00 | -891.320 eV | 0.28% | Download CIF |
| MACE-OFF | P21/c (14) | 11.949 | 7.323 | 14.883 | 90.00 | 107.20 | 90.00 | -99255.962 kJ/mol | 2.10% | Download CIF |
| UMA Best | P21/c (14) | 12.562 | 7.618 | 15.268 | 90.00 | 109.72 | 90.00 | -887.393 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.949 | 7.741 | 15.671 | 90.00 | 119.50 | 90.00 | -891.398 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.387 | 7.362 | 14.769 | 90.00 | 108.80 | 90.00 | -99255.492 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.845 | 7.962 | 15.126 | 90.00 | 110.46 | 90.00 | -886.990 eV | 1.91% | 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.