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) | 12.191 | 12.434 | 12.916 | 101.74 | 104.91 | 90.65 | - | - | Download CIF |
| MACE | P-1 (2) | 11.986 | 12.148 | 12.513 | 91.01 | 102.94 | 100.80 | -1233.033 eV | 3.30% | Download CIF |
| MACE-OFF | P-1 (2) | 11.792 | 12.127 | 12.445 | 102.41 | 103.15 | 90.48 | -125109.376 kJ/mol | 1.81% | Download CIF |
| UMA Best | P-1 (2) | 12.165 | 12.433 | 12.886 | 101.77 | 104.90 | 90.62 | -1227.405 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.969 | 12.096 | 12.541 | 91.00 | 103.09 | 100.41 | -1233.040 eV | 3.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.790 | 12.226 | 12.248 | 102.51 | 102.20 | 90.55 | -125109.374 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.109 | 12.393 | 12.636 | 103.00 | 90.42 | 102.75 | -1227.305 eV | 3.11% | 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.