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) | 7.073 | 24.084 | 14.329 | 90.00 | 100.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.143 | 23.100 | 13.042 | 90.00 | 96.33 | 90.00 | -1618.942 eV | 5.10% | Download CIF |
| MACE-OFF | P21/c (14) | 7.223 | 23.975 | 14.059 | 90.00 | 102.83 | 90.00 | -222182.546 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 7.249 | 24.120 | 14.369 | 90.00 | 100.38 | 90.00 | -1614.199 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.627 | 23.696 | 13.830 | 90.00 | 102.55 | 90.00 | -1617.790 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.452 | 23.838 | 13.850 | 90.00 | 104.14 | 90.00 | -222182.689 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.382 | 24.032 | 14.314 | 90.00 | 100.94 | 90.00 | -1614.184 eV | 0.81% | 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.