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 | Cc (9) | 12.477 | 8.734 | 12.018 | 90.00 | 112.60 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 11.553 | 8.995 | 10.857 | 90.00 | 110.02 | 90.00 | -792.915 eV | 3.58% | Download CIF |
| MACE-OFF | Cc (9) | 12.465 | 8.374 | 11.706 | 90.00 | 110.49 | 90.00 | -98055.780 kJ/mol | 1.33% | Download CIF |
| UMA | Cc (9) | 12.569 | 8.933 | 12.176 | 90.00 | 113.50 | 90.00 | -790.517 eV | 0.80% | Download CIF |
| GAFF+MACE | Cc (9) | 11.715 | 8.702 | 11.245 | 90.00 | 110.00 | 90.00 | -792.721 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 12.362 | 8.419 | 11.792 | 90.00 | 109.43 | 90.00 | -98055.757 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA Best | Cc (9) | 12.516 | 8.853 | 12.146 | 90.00 | 111.13 | 90.00 | -790.388 eV | 0.59% | 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.