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) | 6.351 | 19.182 | 22.836 | 90.00 | 104.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.106 | 18.264 | 21.824 | 90.00 | 104.87 | 90.00 | -1762.015 eV | 2.21% | Download CIF |
| MACE-OFF | P21/c (14) | 6.215 | 18.566 | 22.184 | 90.00 | 105.55 | 90.00 | -235702.567 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 6.305 | 19.051 | 22.696 | 90.00 | 104.98 | 90.00 | -1743.885 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.163 | 16.920 | 23.209 | 90.00 | 104.60 | 90.00 | -1761.574 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.161 | 16.966 | 24.243 | 90.00 | 103.91 | 90.00 | -235702.128 kJ/mol | 3.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.296 | 19.009 | 22.720 | 90.00 | 105.17 | 90.00 | -1743.723 eV | 0.44% | 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.