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) | 7.183 | 10.230 | 14.046 | 87.26 | 77.64 | 71.27 | - | - | Download CIF |
| MACE | P-1 (2) | 6.927 | 9.936 | 13.508 | 85.68 | 76.53 | 72.30 | -646.299 eV | 2.06% | Download CIF |
| MACE-OFF | P-1 (2) | 6.865 | 9.777 | 13.814 | 87.31 | 76.70 | 72.47 | -61820.802 kJ/mol | 1.95% | Download CIF |
| UMA Best | P-1 (2) | 7.110 | 10.127 | 13.982 | 87.30 | 77.36 | 71.46 | -643.076 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.915 | 9.860 | 13.505 | 84.69 | 75.78 | 73.10 | -646.305 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.936 | 9.886 | 13.632 | 88.12 | 76.58 | 70.55 | -61820.753 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.134 | 10.070 | 13.962 | 81.26 | 76.95 | 71.17 | -642.893 eV | 1.10% | 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.