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) | 7.118 | 15.983 | 12.985 | 90.00 | 112.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.277 | 15.369 | 12.960 | 90.00 | 111.74 | 90.00 | -932.221 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 6.271 | 14.619 | 13.272 | 90.00 | 112.32 | 90.00 | -113252.623 kJ/mol | 3.78% | Download CIF |
| UMA Best | P21/c (14) | 7.185 | 15.882 | 13.045 | 90.00 | 110.53 | 90.00 | -929.158 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.171 | 15.263 | 13.062 | 90.00 | 111.17 | 90.00 | -932.229 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.074 | 15.491 | 13.378 | 90.00 | 115.49 | 90.00 | -114185.649 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.331 | 15.737 | 13.279 | 90.00 | 114.40 | 90.00 | -929.233 eV | 1.33% | 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.