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) | 10.318 | 13.850 | 14.126 | 90.00 | 132.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.990 | 13.701 | 13.798 | 90.00 | 129.83 | 90.00 | -970.010 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 9.973 | 13.624 | 13.942 | 90.00 | 132.36 | 90.00 | -137778.576 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 10.323 | 13.862 | 14.133 | 90.00 | 132.85 | 90.00 | -966.326 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.013 | 13.690 | 13.792 | 90.00 | 130.04 | 90.00 | -970.001 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.959 | 13.586 | 13.903 | 90.00 | 132.04 | 90.00 | -137778.588 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.152 | 14.021 | 13.953 | 90.00 | 132.14 | 90.00 | -966.300 eV | 0.74% | 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.