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) | 9.692 | 24.554 | 11.523 | 90.00 | 114.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.566 | 24.355 | 11.465 | 90.00 | 114.61 | 90.00 | -1687.965 eV | 0.46% | Download CIF |
| MACE-OFF | P21 (4) | 9.487 | 24.247 | 11.346 | 90.00 | 114.46 | 90.00 | -187298.033 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 9.691 | 24.555 | 11.523 | 90.00 | 114.84 | 90.00 | -1681.799 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.755 | 10.406 | 24.463 | 90.00 | 90.00 | 90.00 | -843.923 eV | 39.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.869 | 10.278 | 23.635 | 90.00 | 90.00 | 90.00 | -93648.851 kJ/mol | 37.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.083 | 10.111 | 23.979 | 90.00 | 90.00 | 90.00 | -840.278 eV | 38.05% | 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.