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) | 13.234 | 11.140 | 15.953 | 90.00 | 109.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.062 | 11.136 | 15.675 | 90.00 | 110.52 | 90.00 | -1491.168 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 13.178 | 11.045 | 15.925 | 90.00 | 110.75 | 90.00 | -162373.886 kJ/mol | 0.36% | Download CIF |
| UMA Best | P21/c (14) | 13.239 | 11.143 | 15.959 | 90.00 | 109.51 | 90.00 | -1483.648 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.110 | 11.429 | 15.577 | 90.00 | 111.83 | 90.00 | -1491.152 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.156 | 11.212 | 15.920 | 90.00 | 112.23 | 90.00 | -162373.891 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.269 | 11.543 | 15.837 | 90.00 | 110.82 | 90.00 | -1483.469 eV | 0.89% | 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.