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) | 10.682 | 11.142 | 11.541 | 90.00 | 100.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.356 | 11.120 | 11.485 | 90.00 | 100.49 | 90.00 | -882.336 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 9.913 | 10.686 | 11.614 | 90.00 | 98.44 | 90.00 | -93369.418 kJ/mol | 2.19% | Download CIF |
| UMA Best | P21/c (14) | 10.684 | 11.145 | 11.546 | 90.00 | 100.66 | 90.00 | -879.549 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.779 | 10.805 | 12.218 | 90.00 | 98.70 | 90.00 | -882.265 eV | 3.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.736 | 10.620 | 11.964 | 90.00 | 97.09 | 90.00 | -93369.388 kJ/mol | 3.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.092 | 10.809 | 12.213 | 90.00 | 98.29 | 90.00 | -879.489 eV | 2.61% | 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.