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) | 9.464 | 9.555 | 13.393 | 93.25 | 100.20 | 114.69 | - | - | Download CIF |
| MACE | P-1 (2) | 9.298 | 9.301 | 13.025 | 93.00 | 100.97 | 114.85 | -733.951 eV | 1.30% | Download CIF |
| MACE-OFF | P-1 (2) | 9.262 | 9.555 | 13.093 | 92.77 | 101.57 | 114.42 | -93102.968 kJ/mol | 0.93% | Download CIF |
| UMA Best | P-1 (2) | 9.472 | 9.561 | 13.407 | 93.21 | 100.25 | 114.70 | -730.813 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.317 | 9.617 | 12.775 | 102.21 | 92.75 | 116.49 | -733.948 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.448 | 9.541 | 12.948 | 92.01 | 102.15 | 115.42 | -93102.954 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.418 | 9.755 | 13.435 | 100.08 | 92.52 | 114.89 | -730.655 eV | 1.84% | 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.