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) | 12.083 | 12.881 | 8.134 | 90.00 | 97.09 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 11.946 | 12.421 | 8.266 | 90.00 | 91.72 | 90.00 | -819.621 eV | 1.55% | Download CIF |
| MACE-OFF | Cc (9) | 11.329 | 12.612 | 8.534 | 90.00 | 90.99 | 90.00 | -112966.337 kJ/mol | 2.77% | Download CIF |
| UMA | Cc (9) | 12.296 | 12.870 | 8.185 | 90.00 | 95.95 | 90.00 | -815.811 eV | 0.52% | Download CIF |
| GAFF+MACE | Cc (9) | 11.906 | 12.430 | 8.288 | 90.00 | 91.57 | 90.00 | -819.620 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.785 | 12.709 | 8.667 | 90.00 | 90.44 | 90.00 | -112965.917 kJ/mol | 3.72% | Download CIF |
| GAFF+UMA Best | Cc (9) | 12.256 | 12.868 | 8.155 | 90.00 | 96.57 | 90.00 | -815.751 eV | 0.35% | 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.