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 | Pbca (61) | 10.459 | 18.119 | 10.591 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.316 | 17.860 | 10.405 | 90.00 | 90.00 | 90.00 | -1463.862 eV | 0.76% | Download CIF |
| MACE-OFF | Pbca (61) | 10.155 | 18.375 | 10.262 | 90.00 | 90.00 | 90.00 | -169646.371 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pbca (61) | 10.442 | 18.112 | 10.593 | 90.00 | 90.00 | 90.00 | -1458.118 eV | 0.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.173 | 10.376 | 18.050 | 90.00 | 90.00 | 90.00 | -1463.844 eV | 19.32% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.170 | 18.410 | 10.225 | 90.00 | 90.00 | 90.00 | -169646.370 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.439 | 10.440 | 18.333 | 90.00 | 90.00 | 90.00 | -1458.005 eV | 19.28% | 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.