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) | 7.635 | 7.671 | 19.336 | 90.00 | 98.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.411 | 7.572 | 19.052 | 90.00 | 97.60 | 90.00 | -738.485 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 7.436 | 7.405 | 18.610 | 90.00 | 97.65 | 90.00 | -74859.162 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 7.566 | 7.600 | 19.238 | 90.00 | 98.65 | 90.00 | -734.009 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.501 | 7.138 | 19.473 | 90.00 | 94.68 | 90.00 | -738.066 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.606 | 7.126 | 18.899 | 90.00 | 93.62 | 90.00 | -74858.962 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.678 | 7.177 | 19.548 | 90.00 | 94.18 | 90.00 | -733.763 eV | 1.73% | 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.