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) | 11.799 | 11.304 | 11.419 | 90.00 | 103.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.354 | 11.236 | 11.090 | 90.00 | 101.56 | 90.00 | -1010.231 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 11.487 | 11.059 | 11.308 | 90.00 | 104.18 | 90.00 | -128411.313 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 11.797 | 11.288 | 11.388 | 90.00 | 103.59 | 90.00 | -1007.526 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.350 | 11.249 | 11.072 | 90.00 | 101.41 | 90.00 | -1010.220 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.477 | 11.059 | 11.243 | 90.00 | 104.34 | 90.00 | -128411.319 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.717 | 11.381 | 11.217 | 90.00 | 102.69 | 90.00 | -1007.511 eV | 0.60% | 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.