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) | 7.587 | 6.759 | 15.615 | 90.00 | 116.89 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.609 | 6.771 | 15.293 | 90.00 | 117.61 | 90.00 | -462.743 eV | 0.49% | Download CIF |
| MACE-OFF | P21/c (14) | 7.281 | 6.652 | 15.167 | 90.00 | 117.55 | 90.00 | -63643.851 kJ/mol | 1.48% | Download CIF |
| UMA | P21/c (14) | 7.792 | 6.838 | 15.795 | 90.00 | 117.04 | 90.00 | -462.903 eV | 0.85% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.739 | 6.761 | 14.226 | 90.00 | 121.62 | 90.00 | -462.985 eV | 4.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.795 | 6.525 | 14.475 | 90.00 | 117.09 | 90.00 | -63643.839 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.333 | 6.722 | 15.487 | 90.00 | 119.67 | 90.00 | -462.881 eV | 2.12% | 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.