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 | P2/c (13) | 13.146 | 5.191 | 16.588 | 90.00 | 90.41 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 13.363 | 5.241 | 16.651 | 90.00 | 93.21 | 90.00 | -796.306 eV | 0.76% | Download CIF |
| MACE-OFF | P2/c (13) | 12.817 | 5.135 | 16.257 | 90.00 | 90.68 | 90.00 | -84916.984 kJ/mol | 0.95% | Download CIF |
| UMA Best | P2/c (13) | 13.172 | 5.205 | 16.634 | 90.00 | 90.42 | 90.00 | -795.476 eV | 0.12% | Download CIF |
| GAFF+MACE | P2/c (13) | 13.196 | 5.545 | 16.111 | 90.00 | 92.11 | 90.00 | -796.100 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 12.676 | 5.259 | 16.124 | 90.00 | 92.83 | 90.00 | -84916.936 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P2/c (13) | 13.064 | 5.421 | 16.265 | 90.00 | 91.82 | 90.00 | -795.404 eV | 1.30% | 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.