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) | 14.878 | 6.032 | 12.694 | 90.00 | 107.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.662 | 5.738 | 12.488 | 90.00 | 108.83 | 90.00 | -768.792 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 14.878 | 5.708 | 12.187 | 90.00 | 108.57 | 90.00 | -77317.040 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 14.871 | 5.952 | 12.571 | 90.00 | 108.43 | 90.00 | -766.002 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.968 | 5.751 | 12.447 | 90.00 | 108.65 | 90.00 | -768.598 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.852 | 5.714 | 12.254 | 90.00 | 108.62 | 90.00 | -77316.986 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.012 | 5.813 | 12.630 | 90.00 | 108.79 | 90.00 | -765.908 eV | 0.96% | 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.