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 | Pnma (62) | 20.827 | 6.924 | 5.577 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 19.805 | 6.689 | 5.439 | 90.00 | 90.00 | 90.00 | -551.836 eV | 1.80% | Download CIF |
| MACE-OFF | Pnma (62) | 19.461 | 6.738 | 5.387 | 90.00 | 90.00 | 90.00 | -50086.475 kJ/mol | 2.11% | Download CIF |
| UMA Best | Pnma (62) | 20.834 | 6.926 | 5.577 | 90.00 | 90.00 | 90.00 | -550.064 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.465 | 18.918 | 8.443 | 90.00 | 125.48 | 90.00 | -551.857 eV | 53.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.409 | 18.467 | 8.671 | 90.00 | 124.08 | 90.00 | -50086.486 kJ/mol | 52.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.542 | 19.070 | 8.915 | 90.00 | 125.04 | 90.00 | -549.958 eV | 54.69% | 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.