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) | 8.585 | 6.613 | 23.379 | 90.00 | 109.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.457 | 6.306 | 23.742 | 90.00 | 105.86 | 90.00 | -855.123 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 8.513 | 6.486 | 23.046 | 90.00 | 109.54 | 90.00 | -103592.134 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 8.704 | 6.621 | 23.471 | 90.00 | 110.38 | 90.00 | -851.530 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.257 | 6.633 | 21.007 | 90.00 | 104.34 | 90.00 | -854.328 eV | 3.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.908 | 6.755 | 20.870 | 90.00 | 104.46 | 90.00 | -103591.960 kJ/mol | 3.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.269 | 6.888 | 20.914 | 90.00 | 104.85 | 90.00 | -851.271 eV | 4.23% | 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.