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) | 9.659 | 12.399 | 17.068 | 90.00 | 116.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.649 | 12.636 | 16.100 | 90.00 | 113.08 | 90.00 | -1235.015 eV | 1.58% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.663 | 12.354 | 17.050 | 90.00 | 116.60 | 90.00 | -124691.864 kJ/mol | 0.11% | Download CIF |
| UMA | P21/c (14) | 9.697 | 12.462 | 17.116 | 90.00 | 116.44 | 90.00 | -1229.685 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.653 | 12.624 | 16.180 | 90.00 | 113.34 | 90.00 | -1235.002 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.521 | 12.252 | 17.593 | 90.00 | 118.27 | 90.00 | -124691.849 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.407 | 12.627 | 17.667 | 90.00 | 115.83 | 90.00 | -1229.469 eV | 1.38% | 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.