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) | 7.558 | 7.715 | 10.414 | 88.08 | 70.38 | 86.70 | - | - | Download CIF |
| MACE | P-1 (2) | 7.502 | 7.958 | 9.772 | 88.53 | 71.72 | 86.33 | -375.071 eV | 1.88% | Download CIF |
| MACE-OFF | P-1 (2) | 7.489 | 7.664 | 10.254 | 87.97 | 70.05 | 87.46 | -61332.119 kJ/mol | 0.63% | Download CIF |
| UMA Best | P-1 (2) | 7.572 | 7.737 | 10.442 | 88.12 | 70.45 | 86.81 | -373.494 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.799 | 8.455 | 9.041 | 95.75 | 108.90 | 99.75 | -375.037 eV | 9.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.331 | 8.798 | 9.357 | 76.69 | 72.10 | 80.79 | -61331.956 kJ/mol | 6.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.421 | 8.334 | 9.907 | 83.43 | 73.06 | 84.07 | -373.465 eV | 3.37% | 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.