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) | 7.644 | 8.013 | 24.556 | 90.00 | 99.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.305 | 7.737 | 26.484 | 90.00 | 97.34 | 90.00 | -1033.317 eV | 2.80% | Download CIF |
| MACE-OFF | P21/c (14) | 7.445 | 7.800 | 24.336 | 90.00 | 99.30 | 90.00 | -101912.544 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 7.580 | 7.992 | 24.563 | 90.00 | 99.33 | 90.00 | -1029.958 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.009 | 7.759 | 28.221 | 90.00 | 101.88 | 90.00 | -1032.882 eV | 4.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.533 | 7.151 | 26.216 | 90.00 | 95.83 | 90.00 | -101912.138 kJ/mol | 3.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.474 | 7.029 | 26.188 | 90.00 | 96.14 | 90.00 | -1027.829 eV | 5.25% | 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.