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) | 9.523 | 9.716 | 22.596 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.364 | 9.745 | 22.036 | 90.00 | 90.00 | 90.00 | -1398.740 eV | 0.74% | Download CIF |
| MACE-OFF | P212121 (19) | 9.263 | 9.483 | 22.041 | 90.00 | 90.00 | 90.00 | -145886.988 kJ/mol | 1.26% | Download CIF |
| UMA Best | P212121 (19) | 9.517 | 9.709 | 22.581 | 90.00 | 90.00 | 90.00 | -1392.698 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.358 | 9.953 | 21.794 | 90.00 | 90.00 | 90.00 | -1398.767 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.155 | 9.484 | 22.224 | 90.00 | 90.00 | 90.00 | -145886.970 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.370 | 9.490 | 22.949 | 90.00 | 90.00 | 90.00 | -1392.666 eV | 0.92% | 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.