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 (4) | 8.338 | 14.506 | 8.585 | 90.00 | 99.58 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.777 | 14.590 | 7.964 | 90.00 | 98.42 | 90.00 | -676.143 eV | 2.53% | Download CIF |
| MACE-OFF | P21 (4) | 8.208 | 14.356 | 8.388 | 90.00 | 99.89 | 90.00 | -90043.663 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21 (4) | 8.343 | 14.515 | 8.591 | 90.00 | 99.58 | 90.00 | -673.924 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.941 | 14.820 | 8.054 | 90.00 | 99.86 | 90.00 | -675.999 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.125 | 14.830 | 8.406 | 90.00 | 101.35 | 90.00 | -90043.487 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21 (4) | 8.247 | 15.040 | 8.512 | 90.00 | 101.49 | 90.00 | -673.679 eV | 1.11% | 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.