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) | 8.561 | 9.686 | 10.166 | 91.92 | 98.76 | 100.45 | - | - | Download CIF |
| MACE | P-1 (2) | 8.408 | 9.623 | 10.031 | 94.18 | 99.67 | 100.32 | -552.585 eV | 0.93% | Download CIF |
| MACE-OFF | P-1 (2) | 8.477 | 9.187 | 9.834 | 88.93 | 81.17 | 78.48 | -66410.723 kJ/mol | 5.51% | Download CIF |
| UMA Best | P-1 (2) | 8.541 | 9.618 | 10.110 | 91.74 | 98.93 | 100.43 | -550.335 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.391 | 9.759 | 10.290 | 96.21 | 102.48 | 99.44 | -552.714 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.362 | 9.332 | 9.830 | 88.62 | 84.42 | 74.33 | -66410.717 kJ/mol | 5.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.322 | 9.866 | 10.233 | 91.28 | 98.33 | 103.33 | -550.249 eV | 1.25% | 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.