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) | 10.686 | 11.623 | 11.929 | 76.25 | 64.11 | 88.57 | - | - | Download CIF |
| MACE | P-1 (2) | 10.671 | 11.401 | 11.996 | 76.02 | 64.20 | 89.35 | -874.381 eV | 0.54% | Download CIF |
| MACE-OFF | P-1 (2) | 10.411 | 11.264 | 11.581 | 77.64 | 65.13 | 88.38 | -105861.194 kJ/mol | 1.67% | Download CIF |
| UMA Best | P-1 (2) | 10.670 | 11.580 | 11.847 | 76.55 | 64.30 | 88.60 | -872.263 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.538 | 11.457 | 11.970 | 76.06 | 64.83 | 89.78 | -874.367 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.346 | 11.301 | 11.559 | 77.70 | 65.63 | 88.75 | -105861.199 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.593 | 11.629 | 11.714 | 102.14 | 114.69 | 90.17 | -872.243 eV | 7.68% | 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.