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-3 (147) | 15.117 | 15.117 | 14.030 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P-3 (147) | 15.372 | 15.372 | 13.006 | 90.00 | 90.00 | 120.00 | -1762.342 eV | 1.78% | Download CIF |
| MACE-OFF | P-3 (147) | 14.835 | 14.835 | 13.799 | 90.00 | 90.00 | 120.00 | -235185.850 kJ/mol | 0.90% | Download CIF |
| UMA | P-3 (147) | 15.074 | 15.074 | 13.976 | 90.00 | 90.00 | 120.00 | -1752.430 eV | 0.16% | Download CIF |
| GAFF+MACE | P-3 (147) | 15.366 | 15.366 | 13.016 | 90.00 | 90.00 | 120.00 | -1762.335 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P-3 (147) | 14.926 | 14.926 | 13.806 | 90.00 | 90.00 | 120.00 | -235185.664 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA Best | P-3 (147) | 15.074 | 15.074 | 14.061 | 90.00 | 90.00 | 120.00 | -1752.186 eV | 0.13% | 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.