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 | P21/c (14) | 14.706 | 3.878 | 11.544 | 90.00 | 93.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.581 | 3.853 | 11.476 | 90.00 | 92.96 | 90.00 | -454.233 eV | 0.35% | Download CIF |
| MACE-OFF | P21/c (14) | 14.581 | 3.781 | 11.318 | 90.00 | 94.04 | 90.00 | -47821.996 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 14.728 | 3.880 | 11.555 | 90.00 | 93.08 | 90.00 | -452.311 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.503 | 3.978 | 11.162 | 90.00 | 91.35 | 90.00 | -454.155 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.559 | 3.854 | 10.969 | 90.00 | 93.16 | 90.00 | -47821.969 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.682 | 4.072 | 11.163 | 90.00 | 92.75 | 90.00 | -452.262 eV | 1.44% | 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.