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) | 12.557 | 12.594 | 17.941 | 90.00 | 123.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.446 | 12.504 | 17.677 | 90.00 | 122.79 | 90.00 | -1592.789 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 12.301 | 12.423 | 17.790 | 90.00 | 123.73 | 90.00 | -172534.428 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 12.562 | 12.598 | 17.954 | 90.00 | 123.23 | 90.00 | -1586.691 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.458 | 12.394 | 17.689 | 90.00 | 122.60 | 90.00 | -1592.790 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.287 | 12.378 | 17.838 | 90.00 | 123.77 | 90.00 | -172534.427 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.537 | 12.476 | 18.064 | 90.00 | 122.96 | 90.00 | -1586.693 eV | 0.32% | 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.