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) | 10.431 | 8.187 | 14.568 | 90.00 | 102.10 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.441 | 8.305 | 14.637 | 90.00 | 102.23 | 90.00 | -852.223 eV | 0.35% | Download CIF |
| MACE-OFF | P21/c (14) | 10.082 | 8.005 | 14.391 | 90.00 | 100.63 | 90.00 | -96872.579 kJ/mol | 1.27% | Download CIF |
| UMA | P21/c (14) | 10.270 | 8.306 | 14.481 | 90.00 | 101.09 | 90.00 | -850.877 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.024 | 9.754 | 14.350 | 90.00 | 97.72 | 90.00 | -851.913 eV | 6.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.698 | 9.481 | 14.089 | 90.00 | 95.86 | 90.00 | -96872.314 kJ/mol | 6.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.845 | 9.750 | 14.238 | 90.00 | 97.07 | 90.00 | -850.711 eV | 6.56% | 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.