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) | 4.863 | 10.804 | 20.202 | 90.00 | 97.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.794 | 10.613 | 19.979 | 90.00 | 97.55 | 90.00 | -751.153 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 4.751 | 10.403 | 19.780 | 90.00 | 98.21 | 90.00 | -83076.379 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 4.840 | 10.742 | 20.185 | 90.00 | 97.80 | 90.00 | -748.059 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.238 | 11.268 | 21.311 | 90.00 | 93.51 | 90.00 | -751.250 eV | 4.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.166 | 10.722 | 21.812 | 90.00 | 96.49 | 90.00 | -83075.952 kJ/mol | 3.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.604 | 10.547 | 22.014 | 90.00 | 97.68 | 90.00 | -746.869 eV | 2.78% | 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.