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) | 6.692 | 7.471 | 12.641 | 100.46 | 93.02 | 102.04 | - | - | Download CIF |
| MACE | P-1 (2) | 5.860 | 8.247 | 12.252 | 96.98 | 90.77 | 91.37 | -404.333 eV | 5.84% | Download CIF |
| MACE-OFF | P-1 (2) | 6.634 | 7.426 | 12.521 | 100.96 | 93.03 | 102.25 | -50790.113 kJ/mol | 0.47% | Download CIF |
| UMA Best | P-1 (2) | 6.701 | 7.475 | 12.671 | 100.53 | 93.00 | 102.01 | -403.640 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.881 | 8.247 | 12.229 | 97.30 | 90.66 | 91.62 | -404.331 eV | 5.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.316 | 7.897 | 12.233 | 73.56 | 87.99 | 78.97 | -50790.135 kJ/mol | 7.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.438 | 8.021 | 12.516 | 75.89 | 89.43 | 79.91 | -403.609 eV | 6.68% | 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.