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) | 12.511 | 5.682 | 20.000 | 90.00 | 115.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.745 | 6.026 | 18.285 | 90.00 | 112.47 | 90.00 | -793.363 eV | 3.71% | Download CIF |
| MACE-OFF | P21/c (14) | 12.308 | 5.408 | 19.560 | 90.00 | 114.73 | 90.00 | -111531.492 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 12.370 | 5.635 | 19.635 | 90.00 | 114.87 | 90.00 | -789.414 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.496 | 6.282 | 17.819 | 90.00 | 113.24 | 90.00 | -793.416 eV | 5.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.238 | 5.689 | 19.145 | 90.00 | 116.65 | 90.00 | -111531.410 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.323 | 5.757 | 19.354 | 90.00 | 115.78 | 90.00 | -789.417 eV | 1.06% | 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.