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 | P21 (4) | 5.497 | 7.980 | 16.029 | 90.00 | 98.71 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.475 | 7.599 | 15.462 | 90.00 | 99.07 | 90.00 | -469.508 eV | 1.48% | Download CIF |
| MACE-OFF | P21 (4) | 5.382 | 7.873 | 15.915 | 90.00 | 98.82 | 90.00 | -53062.167 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21 (4) | 5.501 | 7.982 | 16.045 | 90.00 | 98.72 | 90.00 | -467.166 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 5.851 | 7.489 | 15.096 | 90.00 | 100.31 | 90.00 | -469.184 eV | 3.22% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.885 | 7.694 | 15.002 | 90.00 | 98.76 | 90.00 | -53061.865 kJ/mol | 2.85% | Download CIF |
| GAFF+UMA | P21 (4) | 6.004 | 7.767 | 15.281 | 90.00 | 99.09 | 90.00 | -466.858 eV | 2.80% | 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.