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 | P212121 (19) | 5.468 | 9.159 | 27.977 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.509 | 9.220 | 26.904 | 90.00 | 90.00 | 90.00 | -938.897 eV | 0.87% | Download CIF |
| MACE-OFF | P212121 (19) | 5.238 | 9.251 | 26.962 | 90.00 | 90.00 | 90.00 | -95775.726 kJ/mol | 1.47% | Download CIF |
| UMA Best | P212121 (19) | 5.468 | 9.160 | 27.976 | 90.00 | 90.00 | 90.00 | -935.837 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.047 | 9.357 | 24.654 | 90.00 | 90.00 | 90.00 | -938.115 eV | 4.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.555 | 9.625 | 24.818 | 90.00 | 90.00 | 90.00 | -95774.874 kJ/mol | 2.99% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.564 | 10.034 | 25.155 | 90.00 | 90.00 | 90.00 | -935.028 eV | 3.56% | 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.