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) | 7.318 | 8.057 | 16.548 | 93.40 | 97.90 | 106.74 | - | - | Download CIF |
| MACE | P-1 (2) | 7.215 | 7.987 | 16.338 | 93.14 | 98.50 | 107.23 | -619.426 eV | 0.72% | Download CIF |
| MACE-OFF | P-1 (2) | 7.197 | 7.694 | 16.175 | 92.88 | 98.00 | 106.94 | -63700.024 kJ/mol | 1.48% | Download CIF |
| UMA Best | P-1 (2) | 7.323 | 8.058 | 16.555 | 93.35 | 97.91 | 106.73 | -615.581 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.121 | 7.995 | 16.217 | 92.02 | 99.77 | 107.04 | -619.435 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.172 | 7.665 | 16.306 | 92.12 | 99.05 | 105.90 | -63699.989 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.317 | 7.895 | 16.556 | 91.96 | 99.53 | 105.99 | -615.571 eV | 0.70% | 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.