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) | 7.469 | 10.460 | 25.058 | 90.00 | 105.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.633 | 10.314 | 24.459 | 90.00 | 102.90 | 90.00 | -1367.601 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 7.470 | 10.427 | 24.779 | 90.00 | 105.52 | 90.00 | -169077.757 kJ/mol | 0.24% | Download CIF |
| UMA Best | P21/c (14) | 7.492 | 10.486 | 25.108 | 90.00 | 105.49 | 90.00 | -1364.644 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.816 | 10.299 | 24.181 | 90.00 | 104.51 | 90.00 | -1367.601 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.907 | 10.413 | 24.014 | 90.00 | 109.05 | 90.00 | -169077.868 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.836 | 10.503 | 24.543 | 90.00 | 107.88 | 90.00 | -1364.513 eV | 1.45% | 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.