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 | P21/c (14) | 13.035 | 26.554 | 9.565 | 90.00 | 106.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.848 | 25.906 | 9.450 | 90.00 | 106.12 | 90.00 | -1973.425 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 12.992 | 25.350 | 9.310 | 90.00 | 105.09 | 90.00 | -230647.452 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 13.038 | 26.338 | 9.557 | 90.00 | 106.23 | 90.00 | -1963.317 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.346 | 25.654 | 9.553 | 90.00 | 105.73 | 90.00 | -1974.121 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.931 | 24.955 | 9.433 | 90.00 | 106.69 | 90.00 | -230647.317 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.975 | 25.920 | 9.514 | 90.00 | 107.24 | 90.00 | -1963.158 eV | 0.61% | 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.