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) | 8.346 | 18.861 | 11.018 | 90.00 | 96.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.953 | 18.595 | 10.829 | 90.00 | 95.58 | 90.00 | -1188.540 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 8.195 | 18.343 | 10.857 | 90.00 | 97.04 | 90.00 | -112923.196 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 8.304 | 18.741 | 11.027 | 90.00 | 96.44 | 90.00 | -1184.630 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.906 | 18.938 | 10.758 | 90.00 | 94.66 | 90.00 | -1188.500 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.033 | 18.517 | 10.723 | 90.00 | 95.72 | 90.00 | -112923.211 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.140 | 19.342 | 10.843 | 90.00 | 95.22 | 90.00 | -1184.587 eV | 1.22% | 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.