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) | 8.663 | 10.592 | 21.461 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.518 | 10.158 | 20.739 | 90.00 | 90.00 | 90.00 | -1305.163 eV | 1.52% | Download CIF |
| MACE-OFF | P212121 (19) | 8.500 | 10.379 | 20.926 | 90.00 | 90.00 | 90.00 | -139750.129 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 8.622 | 10.460 | 21.400 | 90.00 | 90.00 | 90.00 | -1299.021 eV | 0.33% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.519 | 10.227 | 20.557 | 90.00 | 90.00 | 90.00 | -1305.177 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.413 | 10.408 | 20.866 | 90.00 | 90.00 | 90.00 | -139750.114 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.490 | 10.533 | 21.174 | 90.00 | 90.00 | 90.00 | -1298.935 eV | 0.65% | 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.