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) | 8.434 | 14.537 | 19.338 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.226 | 13.850 | 19.201 | 90.00 | 90.00 | 90.00 | -1516.723 eV | 1.32% | Download CIF |
| MACE-OFF | P212121 (19) | 8.188 | 14.321 | 18.656 | 90.00 | 90.00 | 90.00 | -178806.760 kJ/mol | 1.32% | Download CIF |
| UMA Best | P212121 (19) | 8.358 | 14.518 | 19.137 | 90.00 | 90.00 | 90.00 | -1507.565 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.263 | 13.812 | 19.123 | 90.00 | 90.00 | 90.00 | -1516.738 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.451 | 14.500 | 18.310 | 90.00 | 90.00 | 90.00 | -178806.556 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.525 | 14.544 | 18.585 | 90.00 | 90.00 | 90.00 | -1507.473 eV | 0.84% | 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.