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) | 9.499 | 9.560 | 12.684 | 97.84 | 105.01 | 103.90 | - | - | Download CIF |
| MACE | P-1 (2) | 9.423 | 9.597 | 12.553 | 97.25 | 105.49 | 103.51 | -707.201 eV | 0.50% | Download CIF |
| MACE-OFF | P-1 (2) | 9.333 | 9.346 | 12.369 | 97.72 | 104.60 | 103.50 | -88269.713 kJ/mol | 1.17% | Download CIF |
| UMA Best | P-1 (2) | 9.505 | 9.564 | 12.692 | 97.84 | 105.01 | 103.89 | -704.194 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.439 | 9.582 | 12.547 | 97.27 | 106.54 | 102.53 | -707.168 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.285 | 9.359 | 12.373 | 104.68 | 98.45 | 102.89 | -88269.706 kJ/mol | 2.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.484 | 9.655 | 12.639 | 104.75 | 98.70 | 103.14 | -704.095 eV | 1.55% | 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.