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/c (14) | 9.137 | 17.805 | 9.751 | 90.00 | 108.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.192 | 17.308 | 9.380 | 90.00 | 103.03 | 90.00 | -987.198 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 8.943 | 17.601 | 9.621 | 90.00 | 110.99 | 90.00 | -99479.615 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 9.130 | 17.786 | 9.741 | 90.00 | 108.61 | 90.00 | -981.942 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.503 | 16.056 | 9.813 | 90.00 | 102.44 | 90.00 | -986.869 eV | 2.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.834 | 14.485 | 10.342 | 90.00 | 104.81 | 90.00 | -99479.337 kJ/mol | 5.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.818 | 15.290 | 10.284 | 90.00 | 105.11 | 90.00 | -981.722 eV | 4.82% | 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.