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) | 9.721 | 4.989 | 29.408 | 90.00 | 103.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.711 | 4.974 | 29.124 | 90.00 | 104.47 | 90.00 | -946.743 eV | 0.31% | Download CIF |
| MACE-OFF | P21/c (14) | 9.258 | 4.931 | 28.904 | 90.00 | 101.36 | 90.00 | -116066.589 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 9.707 | 4.981 | 29.337 | 90.00 | 103.47 | 90.00 | -944.269 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.467 | 4.705 | 27.887 | 90.00 | 103.90 | 90.00 | -946.972 eV | 3.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.385 | 4.907 | 28.567 | 90.00 | 100.78 | 90.00 | -116066.558 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.794 | 4.966 | 28.530 | 90.00 | 101.89 | 90.00 | -944.317 eV | 0.85% | 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.