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) | 6.490 | 16.785 | 9.312 | 90.00 | 120.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.356 | 16.605 | 9.149 | 90.00 | 121.36 | 90.00 | -575.003 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 6.462 | 16.161 | 9.364 | 90.00 | 121.91 | 90.00 | -88352.079 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 6.535 | 16.947 | 9.380 | 90.00 | 120.48 | 90.00 | -571.828 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.249 | 17.060 | 8.798 | 90.00 | 118.82 | 90.00 | -574.977 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.071 | 17.578 | 8.673 | 90.00 | 115.20 | 90.00 | -88352.020 kJ/mol | 3.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.228 | 17.947 | 8.927 | 90.00 | 116.12 | 90.00 | -571.816 eV | 2.92% | 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.