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) | 11.727 | 8.796 | 18.247 | 90.00 | 106.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.874 | 8.890 | 18.083 | 90.00 | 106.41 | 90.00 | -1239.625 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 11.669 | 8.734 | 18.116 | 90.00 | 105.96 | 90.00 | -130861.875 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 11.744 | 8.810 | 18.258 | 90.00 | 106.41 | 90.00 | -1235.832 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.499 | 9.003 | 18.428 | 90.00 | 103.16 | 90.00 | -1239.128 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.161 | 9.050 | 18.283 | 90.00 | 102.73 | 90.00 | -130861.537 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.307 | 9.050 | 18.450 | 90.00 | 102.73 | 90.00 | -1235.527 eV | 1.61% | 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.