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) | 5.950 | 22.439 | 17.496 | 90.00 | 90.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.747 | 22.094 | 17.220 | 90.00 | 91.97 | 90.00 | -1491.539 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 5.750 | 22.225 | 17.132 | 90.00 | 91.45 | 90.00 | -214635.554 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 5.908 | 22.367 | 17.460 | 90.00 | 91.00 | 90.00 | -1481.383 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.702 | 21.935 | 17.391 | 90.00 | 91.99 | 90.00 | -1491.558 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.675 | 22.079 | 17.368 | 90.00 | 91.44 | 90.00 | -214635.572 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.859 | 22.273 | 17.681 | 90.00 | 91.05 | 90.00 | -1481.277 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.