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 (4) | 10.655 | 6.048 | 13.991 | 90.00 | 91.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.482 | 5.978 | 13.841 | 90.00 | 91.41 | 90.00 | -622.152 eV | 0.67% | Download CIF |
| MACE-OFF | P21 (4) | 10.677 | 6.004 | 13.482 | 90.00 | 90.11 | 90.00 | -71559.697 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21 (4) | 10.660 | 6.050 | 14.000 | 90.00 | 91.13 | 90.00 | -619.288 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 11.100 | 5.997 | 13.086 | 90.00 | 95.50 | 90.00 | -622.145 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.153 | 6.035 | 12.808 | 90.00 | 94.30 | 90.00 | -71559.689 kJ/mol | 2.51% | Download CIF |
| GAFF+UMA | P21 (4) | 11.237 | 6.055 | 13.110 | 90.00 | 94.66 | 90.00 | -619.178 eV | 2.30% | 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.