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) | 7.877 | 11.146 | 12.730 | 90.00 | 96.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.711 | 10.890 | 12.626 | 90.00 | 96.50 | 90.00 | -763.177 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 7.897 | 10.506 | 12.514 | 90.00 | 97.01 | 90.00 | -91118.338 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 7.845 | 11.115 | 12.677 | 90.00 | 95.97 | 90.00 | -760.466 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.590 | 10.888 | 12.716 | 90.00 | 95.86 | 90.00 | -763.179 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.898 | 10.497 | 12.519 | 90.00 | 96.98 | 90.00 | -91118.338 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.686 | 11.220 | 12.724 | 90.00 | 95.58 | 90.00 | -760.465 eV | 0.56% | 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.