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) | 8.736 | 9.215 | 15.647 | 90.00 | 105.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.326 | 8.979 | 15.286 | 90.00 | 103.75 | 90.00 | -847.015 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 8.492 | 9.194 | 15.393 | 90.00 | 109.43 | 90.00 | -97417.372 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 8.688 | 9.171 | 15.533 | 90.00 | 105.47 | 90.00 | -840.073 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.298 | 9.003 | 15.288 | 90.00 | 103.99 | 90.00 | -847.015 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.318 | 9.179 | 15.482 | 90.00 | 108.79 | 90.00 | -97417.353 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.576 | 9.217 | 15.706 | 90.00 | 106.46 | 90.00 | -839.990 eV | 0.47% | 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.