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) | 9.843 | 11.369 | 32.641 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 9.845 | 11.370 | 32.596 | 90.00 | 90.00 | 90.00 | -2464.824 eV | 0.03% | Download CIF |
| MACE-OFF | P212121 (19) | 9.642 | 11.124 | 32.473 | 90.00 | 90.00 | 90.00 | -282753.129 kJ/mol | 0.79% | Download CIF |
| UMA | P212121 (19) | 9.869 | 11.390 | 32.758 | 90.00 | 90.00 | 90.00 | -2450.394 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.985 | 11.571 | 32.032 | 90.00 | 90.00 | 90.00 | -2465.029 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.739 | 10.947 | 32.091 | 90.00 | 90.00 | 90.00 | -282753.317 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.945 | 11.263 | 33.204 | 90.00 | 90.00 | 90.00 | -2450.123 eV | 0.62% | 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.