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) | 8.713 | 14.419 | 9.388 | 90.00 | 98.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.538 | 14.237 | 9.295 | 90.00 | 99.45 | 90.00 | -765.221 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 8.585 | 13.664 | 9.334 | 90.00 | 99.10 | 90.00 | -97038.635 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 8.738 | 14.388 | 9.373 | 90.00 | 98.64 | 90.00 | -763.329 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.623 | 15.348 | 8.909 | 90.00 | 117.13 | 90.00 | -765.904 eV | 3.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.622 | 13.476 | 9.344 | 90.00 | 99.89 | 90.00 | -97038.658 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.696 | 14.211 | 9.292 | 90.00 | 100.32 | 90.00 | -763.193 eV | 0.64% | 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.