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) | 14.135 | 12.119 | 10.153 | 90.00 | 107.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.832 | 11.884 | 9.843 | 90.00 | 108.06 | 90.00 | -1070.984 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 14.104 | 11.471 | 9.814 | 90.00 | 109.23 | 90.00 | -110256.797 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21/c (14) | 14.124 | 12.051 | 9.915 | 90.00 | 106.92 | 90.00 | -1067.816 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.845 | 11.854 | 9.815 | 90.00 | 108.08 | 90.00 | -1070.958 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.756 | 11.614 | 9.824 | 90.00 | 107.34 | 90.00 | -110256.857 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.015 | 12.005 | 9.898 | 90.00 | 105.97 | 90.00 | -1067.862 eV | 0.83% | 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.