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) | 5.039 | 11.561 | 26.388 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.047 | 11.465 | 26.214 | 90.00 | 90.00 | 90.00 | -1023.165 eV | 0.27% | Download CIF |
| MACE-OFF | P212121 (19) | 4.875 | 11.292 | 26.084 | 90.00 | 90.00 | 90.00 | -105955.030 kJ/mol | 1.13% | Download CIF |
| UMA Best | P212121 (19) | 5.016 | 11.526 | 26.319 | 90.00 | 90.00 | 90.00 | -1018.177 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.090 | 11.540 | 25.698 | 90.00 | 90.00 | 90.00 | -1022.747 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.766 | 12.038 | 24.767 | 90.00 | 90.00 | 90.00 | -105954.619 kJ/mol | 2.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.878 | 12.085 | 25.465 | 90.00 | 90.00 | 90.00 | -1017.817 eV | 1.87% | 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.