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) | 11.847 | 17.235 | 14.233 | 90.00 | 114.28 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 11.551 | 16.710 | 13.943 | 90.00 | 113.36 | 90.00 | -1802.786 eV | 1.35% | Download CIF |
| MACE-OFF | Cc (9) | 11.449 | 17.128 | 13.844 | 90.00 | 114.35 | 90.00 | -187848.198 kJ/mol | 1.13% | Download CIF |
| UMA Best | Cc (9) | 11.693 | 17.280 | 14.063 | 90.00 | 113.75 | 90.00 | -1789.682 eV | 0.51% | Download CIF |
| GAFF+MACE | Cc (9) | 10.545 | 17.258 | 14.426 | 90.00 | 110.65 | 90.00 | -1802.851 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.848 | 18.036 | 13.883 | 90.00 | 112.37 | 90.00 | -187848.018 kJ/mol | 2.77% | Download CIF |
| GAFF+UMA | Cc (9) | 11.051 | 18.046 | 14.176 | 90.00 | 111.81 | 90.00 | -1789.129 eV | 2.20% | 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.