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) | 9.666 | 13.701 | 14.118 | 61.03 | 79.63 | 81.90 | - | - | Download CIF |
| MACE | P-1 (2) | 9.554 | 13.404 | 13.914 | 118.73 | 93.05 | 97.45 | -1109.701 eV | 8.82% | Download CIF |
| MACE-OFF | P-1 (2) | 9.295 | 13.502 | 13.781 | 62.70 | 79.37 | 81.00 | -132825.979 kJ/mol | 1.54% | Download CIF |
| UMA Best | P-1 (2) | 9.669 | 13.707 | 14.124 | 61.03 | 79.63 | 81.90 | -1104.952 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.388 | 13.525 | 13.806 | 117.93 | 93.06 | 97.11 | -1109.654 eV | 8.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.149 | 13.613 | 13.955 | 61.98 | 79.08 | 80.60 | -132825.978 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.239 | 13.932 | 14.219 | 117.29 | 92.35 | 98.31 | -1104.917 eV | 9.04% | 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.