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 | C2/c (15) | 26.827 | 7.844 | 14.910 | 90.00 | 92.00 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.150 | 7.522 | 14.679 | 90.00 | 93.09 | 90.00 | -1917.153 eV | 1.25% | Download CIF |
| MACE-OFF | C2/c (15) | 26.050 | 7.700 | 14.585 | 90.00 | 92.41 | 90.00 | -232083.404 kJ/mol | 1.19% | Download CIF |
| UMA Best | C2/c (15) | 26.830 | 7.844 | 14.908 | 90.00 | 92.01 | 90.00 | -1910.376 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.150 | 7.526 | 14.673 | 90.00 | 93.15 | 90.00 | -1917.162 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.360 | 7.605 | 14.652 | 90.00 | 93.72 | 90.00 | -232083.363 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.955 | 7.726 | 14.728 | 90.00 | 94.12 | 90.00 | -1910.016 eV | 0.73% | 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.