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 | P-1 (2) | 5.334 | 8.128 | 9.521 | 80.41 | 85.33 | 74.25 | - | - | Download CIF |
| MACE | P-1 (2) | 4.847 | 7.845 | 9.699 | 83.68 | 88.55 | 74.28 | -244.976 eV | 3.01% | Download CIF |
| MACE-OFF | P-1 (2) | 5.081 | 7.983 | 9.285 | 82.32 | 86.88 | 74.74 | -27871.244 kJ/mol | 1.86% | Download CIF |
| UMA Best | P-1 (2) | 5.329 | 8.132 | 9.525 | 80.43 | 85.49 | 74.36 | -244.550 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.756 | 7.739 | 9.922 | 86.76 | 89.44 | 73.79 | -244.795 eV | 4.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.817 | 7.860 | 9.651 | 84.09 | 88.89 | 75.20 | -27871.132 kJ/mol | 3.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.909 | 7.930 | 9.824 | 82.46 | 88.24 | 74.56 | -244.457 eV | 2.75% | 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.