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) | 8.514 | 9.094 | 12.743 | 102.65 | 100.34 | 114.81 | - | - | Download CIF |
| MACE | P-1 (2) | 8.321 | 9.043 | 12.460 | 101.50 | 100.50 | 114.60 | -520.443 eV | 0.98% | Download CIF |
| MACE-OFF | P-1 (2) | 9.089 | 9.128 | 11.971 | 104.13 | 97.02 | 117.53 | -96366.372 kJ/mol | 2.89% | Download CIF |
| UMA Best | P-1 (2) | 8.620 | 9.194 | 12.904 | 102.64 | 100.40 | 114.78 | -515.445 eV | 0.61% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.448 | 8.949 | 12.285 | 99.12 | 103.59 | 114.31 | -520.421 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.870 | 9.018 | 12.191 | 98.67 | 103.35 | 115.82 | -96366.281 kJ/mol | 2.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.836 | 9.118 | 12.711 | 100.60 | 103.03 | 114.48 | -515.383 eV | 1.19% | 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.