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) | 11.178 | 7.718 | 13.217 | 90.00 | 94.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.850 | 7.628 | 12.875 | 90.00 | 93.85 | 90.00 | -732.069 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 11.087 | 7.484 | 12.797 | 90.00 | 93.44 | 90.00 | -82919.902 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 11.150 | 7.621 | 13.072 | 90.00 | 93.42 | 90.00 | -728.459 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.812 | 7.718 | 12.734 | 90.00 | 93.36 | 90.00 | -732.070 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.218 | 7.453 | 12.630 | 90.00 | 92.60 | 90.00 | -82919.888 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.199 | 7.655 | 12.858 | 90.00 | 92.73 | 90.00 | -728.400 eV | 0.74% | 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.