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) | 8.025 | 9.307 | 17.647 | 104.79 | 98.44 | 95.31 | - | - | Download CIF |
| MACE | P-1 (2) | 7.691 | 8.973 | 17.746 | 102.11 | 98.99 | 95.30 | -798.813 eV | 1.68% | Download CIF |
| MACE-OFF | P-1 (2) | 7.824 | 9.222 | 17.473 | 104.44 | 98.52 | 95.83 | -107524.301 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 8.022 | 9.311 | 17.679 | 104.79 | 98.42 | 95.21 | -795.356 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.764 | 8.858 | 17.931 | 103.29 | 99.55 | 95.41 | -798.679 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.887 | 9.037 | 17.811 | 75.36 | 77.52 | 83.95 | -107524.221 kJ/mol | 6.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.995 | 9.114 | 17.936 | 75.50 | 77.91 | 84.30 | -795.283 eV | 6.31% | 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.