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) | 5.739 | 10.766 | 22.112 | 90.00 | 100.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.595 | 10.866 | 21.163 | 90.00 | 99.94 | 90.00 | -887.912 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 5.583 | 10.626 | 21.192 | 90.00 | 103.45 | 90.00 | -110062.820 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21/c (14) | 5.732 | 10.766 | 22.087 | 90.00 | 100.70 | 90.00 | -884.228 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.612 | 10.879 | 20.972 | 90.00 | 100.34 | 90.00 | -887.919 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.593 | 10.526 | 21.268 | 90.00 | 103.73 | 90.00 | -110062.850 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.683 | 10.556 | 21.717 | 90.00 | 101.86 | 90.00 | -884.172 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.