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) | 6.616 | 9.346 | 11.379 | 86.29 | 89.46 | 85.50 | - | - | Download CIF |
| MACE | P-1 (2) | 6.686 | 9.295 | 11.172 | 87.34 | 88.22 | 85.77 | -478.869 eV | 0.81% | Download CIF |
| MACE-OFF | P-1 (2) | 6.614 | 9.114 | 11.237 | 88.06 | 88.12 | 84.62 | -61188.326 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 6.662 | 9.379 | 11.461 | 86.34 | 89.36 | 85.41 | -476.749 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.715 | 9.233 | 11.151 | 88.20 | 87.09 | 85.59 | -478.886 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.594 | 9.134 | 11.249 | 88.21 | 88.23 | 84.74 | -61188.324 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.616 | 9.443 | 11.528 | 93.29 | 90.18 | 93.90 | -476.717 eV | 1.88% | 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.