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) | 9.438 | 11.990 | 12.647 | 74.61 | 89.80 | 77.56 | - | - | Download CIF |
| MACE | P-1 (2) | 9.333 | 11.735 | 12.475 | 74.21 | 89.25 | 76.68 | -909.543 eV | 0.94% | Download CIF |
| MACE-OFF | P-1 (2) | 9.225 | 11.828 | 12.308 | 74.21 | 89.45 | 77.53 | -97929.083 kJ/mol | 1.12% | Download CIF |
| UMA Best | P-1 (2) | 9.367 | 11.939 | 12.556 | 74.57 | 89.75 | 77.57 | -904.512 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.359 | 11.635 | 12.421 | 74.46 | 88.82 | 75.86 | -909.439 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.213 | 11.744 | 12.336 | 74.25 | 89.27 | 77.47 | -97928.999 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.331 | 11.863 | 12.541 | 75.00 | 89.60 | 77.45 | -904.432 eV | 0.57% | 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.