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) | 13.718 | 12.890 | 7.488 | 90.00 | 97.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.587 | 12.632 | 7.527 | 90.00 | 97.43 | 90.00 | -859.975 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 13.480 | 12.674 | 7.378 | 90.00 | 95.50 | 90.00 | -93803.675 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 13.722 | 12.923 | 7.527 | 90.00 | 97.15 | 90.00 | -857.735 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.485 | 11.346 | 7.429 | 90.00 | 90.46 | 90.00 | -859.602 eV | 3.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.605 | 12.161 | 7.316 | 90.00 | 92.95 | 90.00 | -93803.803 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.380 | 11.989 | 7.493 | 90.00 | 90.02 | 90.00 | -857.323 eV | 2.64% | 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.