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) | 6.592 | 7.884 | 25.033 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.543 | 7.880 | 24.056 | 90.00 | 90.00 | 90.00 | -895.674 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 6.379 | 7.780 | 24.497 | 90.00 | 90.00 | 90.00 | -129932.403 kJ/mol | 1.11% | Download CIF |
| UMA Best | P212121 (19) | 6.563 | 7.853 | 24.965 | 90.00 | 90.00 | 90.00 | -890.584 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.435 | 7.809 | 24.343 | 90.00 | 90.00 | 90.00 | -895.324 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.622 | 7.415 | 24.766 | 90.00 | 90.00 | 90.00 | -129932.063 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.819 | 7.470 | 25.214 | 90.00 | 90.00 | 90.00 | -890.183 eV | 1.57% | 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.