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 | P-1 (2) | 4.741 | 8.796 | 10.432 | 111.52 | 91.77 | 103.09 | - | - | Download CIF |
| MACE | P-1 (2) | 4.443 | 8.241 | 9.648 | 71.08 | 82.25 | 82.85 | -228.978 eV | 9.85% | Download CIF |
| MACE-OFF | P-1 (2) | 4.199 | 9.068 | 10.315 | 69.59 | 88.33 | 80.21 | -39040.010 kJ/mol | 8.93% | Download CIF |
| UMA Best | P-1 (2) | 4.750 | 8.807 | 10.507 | 112.23 | 91.56 | 102.52 | -228.685 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.443 | 8.432 | 9.585 | 69.49 | 82.62 | 81.71 | -228.962 eV | 9.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.391 | 9.556 | 9.907 | 113.69 | 96.79 | 103.18 | -39039.968 kJ/mol | 4.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.700 | 9.345 | 10.204 | 63.08 | 80.33 | 76.64 | -228.664 eV | 9.54% | 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.