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 | C2/c (15) | 20.440 | 7.945 | 20.808 | 90.00 | 100.90 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.190 | 7.883 | 20.678 | 90.00 | 100.50 | 90.00 | -2223.265 eV | 0.47% | Download CIF |
| MACE-OFF | C2/c (15) | 19.999 | 7.907 | 19.731 | 90.00 | 99.95 | 90.00 | -232278.230 kJ/mol | 1.39% | Download CIF |
| UMA Best | C2/c (15) | 20.443 | 7.947 | 20.811 | 90.00 | 100.90 | 90.00 | -2215.786 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.463 | 8.158 | 20.687 | 90.00 | 98.41 | 90.00 | -2222.806 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.146 | 8.280 | 19.957 | 90.00 | 97.35 | 90.00 | -232277.644 kJ/mol | 2.77% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.692 | 8.214 | 20.717 | 90.00 | 99.20 | 90.00 | -2215.093 eV | 1.40% | 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.