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 | Pc (7) | 5.898 | 13.809 | 11.676 | 90.00 | 106.01 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 5.654 | 13.780 | 11.258 | 90.00 | 106.66 | 90.00 | -581.398 eV | 1.38% | Download CIF |
| MACE-OFF | Pc (7) | 5.487 | 13.773 | 11.215 | 90.00 | 106.19 | 90.00 | -63582.299 kJ/mol | 1.88% | Download CIF |
| UMA Best | Pc (7) | 5.879 | 13.753 | 11.603 | 90.00 | 106.21 | 90.00 | -579.910 eV | 0.24% | Download CIF |
| GAFF+MACE | Pc (7) | 5.501 | 14.335 | 10.987 | 90.00 | 108.71 | 90.00 | -581.365 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 5.452 | 13.706 | 11.389 | 90.00 | 107.78 | 90.00 | -63582.280 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | Pc (7) | 5.683 | 13.509 | 12.089 | 90.00 | 109.67 | 90.00 | -579.722 eV | 1.90% | 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.