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) | 6.070 | 25.477 | 15.023 | 90.00 | 100.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.064 | 25.472 | 15.005 | 90.00 | 100.84 | 90.00 | -1565.872 eV | 0.04% | Download CIF |
| MACE-OFF | P21/c (14) | 5.911 | 25.300 | 14.605 | 90.00 | 100.62 | 90.00 | -142507.823 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 6.072 | 25.491 | 15.025 | 90.00 | 100.81 | 90.00 | -1561.323 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.285 | 25.009 | 14.757 | 90.00 | 100.61 | 90.00 | -1565.729 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.273 | 24.907 | 14.493 | 90.00 | 100.16 | 90.00 | -142507.524 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.372 | 25.025 | 15.039 | 90.00 | 101.10 | 90.00 | -1561.088 eV | 1.17% | 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.