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) | 9.174 | 16.232 | 12.284 | 90.00 | 127.38 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.174 | 16.232 | 12.284 | 90.00 | 127.38 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.132 | 15.784 | 11.812 | 90.00 | 127.80 | 90.00 | -172978.209 kJ/mol | 1.22% | Download CIF |
| UMA | P21/c (14) | 9.311 | 16.345 | 12.476 | 90.00 | 127.55 | 90.00 | -820.325 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.174 | 16.232 | 12.284 | 90.00 | 127.38 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.801 | 17.118 | 12.293 | 90.00 | 133.40 | 90.00 | -172978.085 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.501 | 16.336 | 12.716 | 90.00 | 129.41 | 90.00 | -820.360 eV | 1.47% | 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.