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) | 6.484 | 10.348 | 17.581 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.212 | 9.969 | 16.898 | 90.00 | 90.00 | 90.00 | -799.779 eV | 1.96% | Download CIF |
| MACE-OFF | P212121 (19) | 6.398 | 9.963 | 17.318 | 90.00 | 90.00 | 90.00 | -109391.792 kJ/mol | 1.09% | Download CIF |
| UMA Best | P212121 (19) | 6.471 | 10.335 | 17.555 | 90.00 | 90.00 | 90.00 | -796.083 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.150 | 9.988 | 16.930 | 90.00 | 90.00 | 90.00 | -799.781 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.328 | 9.977 | 17.418 | 90.00 | 90.00 | 90.00 | -109391.702 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.337 | 10.427 | 17.676 | 90.00 | 90.00 | 90.00 | -795.958 eV | 0.59% | 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.