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) | 9.305 | 16.599 | 13.002 | 90.00 | 91.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.049 | 16.215 | 12.872 | 90.00 | 94.83 | 90.00 | -1310.880 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 8.649 | 16.628 | 12.632 | 90.00 | 96.01 | 90.00 | -145673.522 kJ/mol | 2.09% | Download CIF |
| UMA Best | P21/c (14) | 9.239 | 16.564 | 12.916 | 90.00 | 92.11 | 90.00 | -1305.836 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.217 | 16.021 | 12.705 | 90.00 | 94.57 | 90.00 | -1310.866 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.464 | 15.498 | 12.312 | 90.00 | 94.40 | 90.00 | -145673.459 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.610 | 15.921 | 12.554 | 90.00 | 93.59 | 90.00 | -1306.110 eV | 1.99% | 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.