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) | 12.100 | 7.758 | 20.113 | 90.00 | 97.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.868 | 7.606 | 19.484 | 90.00 | 99.09 | 90.00 | -1232.567 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 11.746 | 7.642 | 19.311 | 90.00 | 95.70 | 90.00 | -145432.190 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 12.099 | 7.758 | 20.108 | 90.00 | 97.23 | 90.00 | -1227.540 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.776 | 7.896 | 19.011 | 90.00 | 94.23 | 90.00 | -1232.328 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.794 | 7.888 | 18.882 | 90.00 | 93.86 | 90.00 | -145432.242 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.075 | 7.715 | 19.873 | 90.00 | 96.70 | 90.00 | -1227.472 eV | 0.38% | 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.