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) | 7.091 | 20.312 | 10.325 | 90.00 | 103.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.768 | 19.658 | 9.845 | 90.00 | 99.87 | 90.00 | -955.336 eV | 2.44% | Download CIF |
| MACE-OFF | P21/c (14) | 6.921 | 19.779 | 10.274 | 90.00 | 106.01 | 90.00 | -99525.741 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 7.073 | 20.197 | 10.351 | 90.00 | 104.24 | 90.00 | -953.784 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.759 | 19.797 | 9.910 | 90.00 | 99.90 | 90.00 | -955.346 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.905 | 20.455 | 10.529 | 90.00 | 110.95 | 90.00 | -99525.432 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.020 | 20.647 | 10.618 | 90.00 | 109.63 | 90.00 | -953.547 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.