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) | 16.470 | 10.566 | 8.854 | 90.00 | 95.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.103 | 10.308 | 8.677 | 90.00 | 96.08 | 90.00 | -1051.526 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 16.007 | 10.299 | 8.626 | 90.00 | 95.09 | 90.00 | -110517.340 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 16.295 | 10.444 | 8.796 | 90.00 | 95.56 | 90.00 | -1047.370 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.214 | 9.965 | 8.871 | 90.00 | 98.31 | 90.00 | -1051.626 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.026 | 10.163 | 8.564 | 90.00 | 95.81 | 90.00 | -110517.392 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.327 | 10.316 | 8.740 | 90.00 | 95.70 | 90.00 | -1047.323 eV | 0.77% | 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.