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) | 8.411 | 6.351 | 21.728 | 90.00 | 90.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.177 | 6.094 | 21.611 | 90.00 | 90.24 | 90.00 | -790.071 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 8.085 | 6.323 | 21.398 | 90.00 | 91.02 | 90.00 | -97163.361 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 8.411 | 6.354 | 21.738 | 90.00 | 90.21 | 90.00 | -787.718 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.950 | 6.269 | 21.303 | 90.00 | 98.55 | 90.00 | -790.071 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.069 | 6.391 | 21.010 | 90.00 | 95.17 | 90.00 | -97163.391 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.236 | 6.446 | 21.284 | 90.00 | 94.70 | 90.00 | -787.701 eV | 1.35% | 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.