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) | 8.699 | 13.234 | 15.885 | 86.39 | 81.18 | 76.52 | - | - | Download CIF |
| MACE | P-1 (2) | 8.487 | 13.051 | 15.838 | 87.28 | 80.41 | 76.66 | -1207.009 eV | 0.85% | Download CIF |
| MACE-OFF | P-1 (2) | 8.642 | 13.036 | 15.679 | 85.90 | 80.47 | 76.84 | -130904.504 kJ/mol | 0.71% | Download CIF |
| UMA Best | P-1 (2) | 8.703 | 13.237 | 15.893 | 86.39 | 81.16 | 76.53 | -1203.006 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.625 | 12.952 | 15.237 | 97.93 | 101.60 | 100.40 | -1207.296 eV | 6.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.608 | 13.128 | 15.644 | 94.45 | 102.77 | 101.93 | -130904.535 kJ/mol | 5.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.721 | 13.277 | 15.811 | 95.43 | 102.57 | 101.23 | -1202.918 eV | 5.28% | 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.