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) | 7.441 | 9.460 | 12.500 | 68.00 | 81.13 | 75.90 | - | - | Download CIF |
| MACE | P-1 (2) | 7.486 | 9.529 | 11.848 | 68.05 | 87.82 | 73.96 | -538.814 eV | 1.89% | Download CIF |
| MACE-OFF | P-1 (2) | 7.287 | 9.349 | 12.117 | 67.44 | 88.00 | 75.50 | -66347.799 kJ/mol | 1.78% | Download CIF |
| UMA Best | P-1 (2) | 7.443 | 9.463 | 12.509 | 67.98 | 81.13 | 75.91 | -537.471 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.485 | 9.648 | 11.678 | 67.60 | 88.66 | 73.69 | -538.826 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.254 | 9.371 | 12.047 | 67.67 | 81.86 | 76.07 | -66347.784 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.374 | 9.408 | 12.414 | 68.96 | 83.23 | 77.30 | -537.416 eV | 0.77% | 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.