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) | 8.357 | 4.914 | 23.965 | 90.00 | 101.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.162 | 4.932 | 24.259 | 90.00 | 101.69 | 90.00 | -692.357 eV | 0.68% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.456 | 4.878 | 23.776 | 90.00 | 101.65 | 90.00 | -113538.928 kJ/mol | 0.48% | Download CIF |
| UMA | P21/c (14) | 8.435 | 4.960 | 24.164 | 90.00 | 102.53 | 90.00 | -690.875 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.214 | 4.855 | 24.430 | 90.00 | 100.67 | 90.00 | -692.261 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.567 | 4.795 | 24.242 | 90.00 | 103.52 | 90.00 | -113538.869 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.598 | 4.852 | 24.454 | 90.00 | 104.24 | 90.00 | -690.857 eV | 1.24% | 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.