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) | 5.705 | 7.715 | 17.128 | 79.18 | 80.99 | 87.94 | - | - | Download CIF |
| MACE | P-1 (2) | 5.770 | 8.221 | 15.003 | 101.11 | 98.54 | 93.96 | -494.362 eV | 7.56% | Download CIF |
| MACE-OFF | P-1 (2) | 6.366 | 7.636 | 15.432 | 103.89 | 96.42 | 94.73 | -55867.866 kJ/mol | 8.10% | Download CIF |
| UMA Best | P-1 (2) | 5.949 | 7.870 | 16.814 | 101.94 | 96.29 | 90.62 | -491.964 eV | 5.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.334 | 8.203 | 14.842 | 92.54 | 91.82 | 112.17 | -493.880 eV | 9.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.117 | 8.053 | 14.958 | 96.08 | 95.28 | 104.00 | -55867.723 kJ/mol | 8.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.219 | 8.082 | 15.227 | 95.97 | 93.17 | 105.21 | -492.285 eV | 8.42% | 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.