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) | 7.372 | 6.959 | 11.363 | 90.00 | 95.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.358 | 6.929 | 11.233 | 90.00 | 96.74 | 90.00 | -386.351 eV | 0.37% | Download CIF |
| MACE-OFF | P21 (4) | 7.408 | 6.868 | 11.151 | 90.00 | 96.09 | 90.00 | -40456.271 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21 (4) | 7.371 | 6.948 | 11.346 | 90.00 | 96.03 | 90.00 | -384.835 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 7.328 | 7.023 | 11.001 | 90.00 | 96.11 | 90.00 | -386.324 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.434 | 6.932 | 11.006 | 90.00 | 96.61 | 90.00 | -40456.313 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21 (4) | 7.298 | 6.920 | 11.330 | 90.00 | 95.77 | 90.00 | -384.813 eV | 0.33% | 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.