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) | 12.746 | 12.982 | 34.402 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 12.201 | 12.361 | 34.154 | 90.00 | 90.00 | 90.00 | -3474.278 eV | 1.63% | Download CIF |
| MACE-OFF | P212121 (19) | 12.441 | 12.758 | 34.357 | 90.00 | 90.00 | 90.00 | -338971.175 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 12.745 | 12.982 | 34.412 | 90.00 | 90.00 | 90.00 | -3459.027 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.526 | 12.727 | 33.743 | 90.00 | 90.00 | 90.00 | -3473.879 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.819 | 12.995 | 33.749 | 90.00 | 90.00 | 90.00 | -338970.768 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.912 | 13.169 | 33.970 | 90.00 | 90.00 | 90.00 | -3458.190 eV | 1.54% | 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.