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) | 4.883 | 6.960 | 17.421 | 90.00 | 93.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.059 | 6.892 | 17.322 | 90.00 | 95.51 | 90.00 | -388.236 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 5.011 | 6.632 | 17.177 | 90.00 | 92.82 | 90.00 | -75150.242 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 4.940 | 6.962 | 17.544 | 90.00 | 93.05 | 90.00 | -387.401 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.298 | 8.491 | 13.919 | 90.00 | 99.87 | 90.00 | -388.099 eV | 9.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.900 | 8.201 | 15.189 | 90.00 | 107.34 | 90.00 | -75150.266 kJ/mol | 6.45% | Download CIF |
| GAFF+UMA | P21 (4) | 4.630 | 7.790 | 16.825 | 90.00 | 96.36 | 90.00 | -387.202 eV | 3.70% | 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.