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) | 11.641 | 16.349 | 7.249 | 90.00 | 107.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.621 | 15.789 | 7.569 | 90.00 | 107.90 | 90.00 | -855.138 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 11.471 | 16.367 | 7.044 | 90.00 | 105.44 | 90.00 | -103592.978 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 11.637 | 16.404 | 7.200 | 90.00 | 106.56 | 90.00 | -852.937 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.485 | 15.298 | 7.456 | 90.00 | 106.36 | 90.00 | -855.011 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.509 | 15.863 | 7.146 | 90.00 | 106.76 | 90.00 | -103592.552 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.586 | 15.872 | 7.297 | 90.00 | 106.85 | 90.00 | -852.448 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.