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) | 7.312 | 8.349 | 10.358 | 98.82 | 96.98 | 114.70 | - | - | Download CIF |
| MACE | P-1 (2) | 7.337 | 7.820 | 9.769 | 80.75 | 84.29 | 63.99 | -379.361 eV | 9.60% | Download CIF |
| MACE-OFF | P-1 (2) | 7.424 | 8.059 | 9.914 | 95.62 | 97.71 | 115.95 | -43548.623 kJ/mol | 2.03% | Download CIF |
| UMA Best | P-1 (2) | 7.289 | 8.305 | 10.339 | 98.79 | 97.08 | 114.70 | -377.038 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.401 | 7.822 | 9.642 | 82.42 | 83.77 | 63.69 | -379.368 eV | 9.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.410 | 8.037 | 10.001 | 95.25 | 98.32 | 116.23 | -43548.613 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.265 | 8.230 | 10.424 | 98.10 | 98.15 | 114.70 | -377.015 eV | 0.62% | 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.