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) | 6.694 | 7.521 | 15.399 | 76.40 | 82.69 | 81.04 | - | - | Download CIF |
| MACE | P-1 (2) | 6.629 | 7.532 | 15.309 | 76.32 | 82.79 | 81.44 | -497.774 eV | 0.34% | Download CIF |
| MACE-OFF | P-1 (2) | 6.596 | 7.356 | 14.922 | 104.26 | 93.48 | 97.02 | -63265.107 kJ/mol | 6.18% | Download CIF |
| UMA Best | P-1 (2) | 6.685 | 7.489 | 15.382 | 76.49 | 82.76 | 81.11 | -496.629 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.473 | 7.848 | 14.816 | 98.95 | 91.46 | 95.72 | -497.396 eV | 6.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.026 | 7.628 | 15.653 | 99.42 | 94.24 | 90.79 | -63265.015 kJ/mol | 6.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.034 | 7.847 | 16.121 | 101.54 | 93.98 | 91.61 | -496.411 eV | 7.50% | 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.