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/c (14) | 13.266 | 8.435 | 11.290 | 90.00 | 110.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.958 | 8.144 | 10.426 | 90.00 | 90.79 | 90.00 | -772.723 eV | 5.76% | Download CIF |
| MACE-OFF | P21/c (14) | 11.225 | 8.088 | 10.434 | 90.00 | 107.86 | 90.00 | -84007.419 kJ/mol | 4.72% | Download CIF |
| UMA | P21/c (14) | 11.381 | 11.111 | 11.026 | 90.00 | 101.98 | 90.00 | -769.683 eV | 8.79% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.393 | 9.565 | 12.414 | 90.00 | 99.27 | 90.00 | -773.879 eV | 8.50% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 12.365 | 9.201 | 11.629 | 90.00 | 112.72 | 90.00 | -84928.565 kJ/mol | 3.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.635 | 9.401 | 11.891 | 90.00 | 109.99 | 90.00 | -770.946 eV | 3.60% | 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.