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) | 17.245 | 13.979 | 8.714 | 90.00 | 103.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.093 | 13.786 | 8.464 | 90.00 | 104.27 | 90.00 | -1377.175 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 16.873 | 13.665 | 8.263 | 90.00 | 101.72 | 90.00 | -147458.440 kJ/mol | 1.74% | Download CIF |
| UMA Best | P21/c (14) | 17.150 | 13.998 | 8.517 | 90.00 | 102.16 | 90.00 | -1373.747 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.067 | 13.709 | 8.508 | 90.00 | 104.24 | 90.00 | -1377.172 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.854 | 13.400 | 8.491 | 90.00 | 102.07 | 90.00 | -147458.437 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.908 | 13.623 | 8.866 | 90.00 | 103.08 | 90.00 | -1373.615 eV | 1.06% | 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.