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 | P212121 (19) | 5.654 | 16.700 | 25.905 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.470 | 16.139 | 25.491 | 90.00 | 90.00 | 90.00 | -1483.909 eV | 1.37% | Download CIF |
| MACE-OFF | P212121 (19) | 5.460 | 16.571 | 25.458 | 90.00 | 90.00 | 90.00 | -211079.951 kJ/mol | 0.99% | Download CIF |
| UMA Best | P212121 (19) | 5.617 | 16.704 | 25.863 | 90.00 | 90.00 | 90.00 | -1480.091 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.431 | 16.363 | 24.984 | 90.00 | 90.00 | 90.00 | -1483.967 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.423 | 16.935 | 24.698 | 90.00 | 90.00 | 90.00 | -211079.814 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.482 | 17.050 | 25.127 | 90.00 | 90.00 | 90.00 | -1480.059 eV | 1.36% | 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.