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 | P212121 (19) | 4.557 | 10.741 | 21.162 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.478 | 10.403 | 21.956 | 90.00 | 90.00 | 90.00 | -677.306 eV | 1.44% | Download CIF |
| MACE-OFF | P212121 (19) | 4.325 | 10.411 | 21.150 | 90.00 | 90.00 | 90.00 | -80518.137 kJ/mol | 1.37% | Download CIF |
| UMA Best | P212121 (19) | 4.559 | 10.750 | 21.178 | 90.00 | 90.00 | 90.00 | -675.229 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.115 | 10.657 | 22.414 | 90.00 | 90.00 | 90.00 | -677.150 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.259 | 10.453 | 21.317 | 90.00 | 90.00 | 90.00 | -80518.113 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.432 | 10.655 | 21.347 | 90.00 | 90.00 | 90.00 | -675.166 eV | 0.74% | 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.