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) | 7.779 | 10.042 | 23.545 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.570 | 9.780 | 23.948 | 90.00 | 90.00 | 90.00 | -1300.186 eV | 1.17% | Download CIF |
| MACE-OFF | P212121 (19) | 7.597 | 9.912 | 23.187 | 90.00 | 90.00 | 90.00 | -156055.925 kJ/mol | 0.86% | Download CIF |
| UMA Best | P212121 (19) | 7.781 | 10.045 | 23.552 | 90.00 | 90.00 | 90.00 | -1296.407 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.735 | 9.678 | 23.827 | 90.00 | 90.00 | 90.00 | -1299.967 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.683 | 9.811 | 23.166 | 90.00 | 90.00 | 90.00 | -156055.754 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.883 | 9.955 | 23.575 | 90.00 | 90.00 | 90.00 | -1296.296 eV | 0.39% | 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.