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) | 7.334 | 12.019 | 19.014 | 79.88 | 86.86 | 74.63 | - | - | Download CIF |
| MACE | P-1 (2) | 7.404 | 11.465 | 18.754 | 79.75 | 86.65 | 72.39 | -1045.589 eV | 1.39% | Download CIF |
| MACE-OFF | P-1 (2) | 7.320 | 11.809 | 18.877 | 80.60 | 87.01 | 74.65 | -135903.549 kJ/mol | 0.53% | Download CIF |
| UMA Best | P-1 (2) | 7.333 | 12.021 | 19.019 | 79.88 | 86.86 | 74.65 | -1040.070 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.199 | 11.509 | 18.233 | 78.90 | 89.11 | 75.64 | -1044.965 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.663 | 11.905 | 18.293 | 98.45 | 94.95 | 104.14 | -135902.221 kJ/mol | 6.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.322 | 12.426 | 18.853 | 100.33 | 92.90 | 105.15 | -1038.920 eV | 6.01% | 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.