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) | 13.585 | 7.836 | 8.320 | 90.00 | 102.76 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.625 | 7.762 | 8.293 | 90.00 | 104.10 | 90.00 | -552.657 eV | 0.39% | Download CIF |
| MACE-OFF | P21/c (14) | 13.788 | 7.806 | 7.922 | 90.00 | 103.73 | 90.00 | -80166.731 kJ/mol | 1.20% | Download CIF |
| UMA | P21/c (14) | 13.706 | 7.868 | 8.439 | 90.00 | 102.70 | 90.00 | -552.716 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.310 | 7.766 | 8.503 | 90.00 | 105.88 | 90.00 | -552.673 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.478 | 7.771 | 8.182 | 90.00 | 104.36 | 90.00 | -80166.692 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.727 | 7.890 | 8.453 | 90.00 | 102.48 | 90.00 | -552.708 eV | 0.58% | 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.