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) | 10.588 | 11.879 | 12.657 | 91.52 | 107.39 | 98.66 | - | - | Download CIF |
| MACE | P-1 (2) | 10.194 | 11.666 | 12.322 | 92.06 | 105.88 | 98.33 | -989.858 eV | 1.58% | Download CIF |
| MACE-OFF | P-1 (2) | 10.351 | 11.717 | 12.470 | 92.38 | 107.22 | 97.78 | -117354.691 kJ/mol | 1.03% | Download CIF |
| UMA Best | P-1 (2) | 10.487 | 11.812 | 12.621 | 91.75 | 107.10 | 98.34 | -986.082 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.297 | 11.566 | 12.392 | 92.50 | 106.07 | 97.56 | -989.766 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.182 | 11.607 | 12.207 | 93.49 | 106.85 | 98.27 | -117354.857 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.423 | 11.772 | 12.470 | 92.64 | 106.08 | 98.05 | -986.025 eV | 0.94% | 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.