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) | 13.196 | 5.751 | 13.632 | 90.00 | 109.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.873 | 5.157 | 14.549 | 90.00 | 108.48 | 90.00 | -649.245 eV | 3.34% | Download CIF |
| MACE-OFF | P21/c (14) | 12.994 | 5.678 | 13.289 | 90.00 | 109.61 | 90.00 | -74139.298 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 13.214 | 5.756 | 13.644 | 90.00 | 109.47 | 90.00 | -647.551 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.942 | 5.377 | 14.099 | 90.00 | 109.45 | 90.00 | -649.101 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.222 | 5.545 | 13.466 | 90.00 | 110.39 | 90.00 | -74139.198 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.401 | 5.643 | 13.677 | 90.00 | 110.41 | 90.00 | -647.530 eV | 0.71% | 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.