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) | 16.047 | 6.642 | 30.018 | 90.00 | 121.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.305 | 6.763 | 29.014 | 90.00 | 116.57 | 90.00 | -1823.660 eV | 2.11% | Download CIF |
| MACE-OFF | P21/c (14) | 15.919 | 6.610 | 29.716 | 90.00 | 122.13 | 90.00 | -199672.472 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21/c (14) | 16.034 | 6.723 | 30.101 | 90.00 | 121.58 | 90.00 | -1818.894 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.305 | 6.784 | 28.836 | 90.00 | 116.32 | 90.00 | -1823.650 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.942 | 6.634 | 29.375 | 90.00 | 121.92 | 90.00 | -199672.436 kJ/mol | 0.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.237 | 6.861 | 29.515 | 90.00 | 120.56 | 90.00 | -1817.874 eV | 1.13% | 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.