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 | P21 (4) | 7.157 | 15.433 | 9.793 | 90.00 | 105.75 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.117 | 15.387 | 9.721 | 90.00 | 105.62 | 90.00 | -727.395 eV | 0.28% | Download CIF |
| MACE-OFF | P21 (4) | 6.955 | 15.052 | 9.375 | 90.00 | 103.66 | 90.00 | -68105.482 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21 (4) | 7.137 | 15.390 | 9.741 | 90.00 | 105.55 | 90.00 | -723.435 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 7.060 | 15.364 | 9.617 | 90.00 | 103.60 | 90.00 | -727.369 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.934 | 15.024 | 9.327 | 90.00 | 102.26 | 90.00 | -68105.490 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P21 (4) | 7.088 | 15.418 | 9.567 | 90.00 | 103.12 | 90.00 | -723.429 eV | 0.81% | 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.