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) | 10.978 | 9.834 | 13.079 | 90.00 | 122.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.890 | 9.961 | 12.889 | 90.00 | 121.97 | 90.00 | -850.766 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 10.743 | 9.647 | 13.083 | 90.00 | 123.01 | 90.00 | -101300.915 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 10.994 | 9.843 | 13.089 | 90.00 | 122.34 | 90.00 | -846.018 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.694 | 10.263 | 12.849 | 90.00 | 122.84 | 90.00 | -850.805 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.739 | 9.646 | 13.091 | 90.00 | 123.08 | 90.00 | -101300.914 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.079 | 9.831 | 13.098 | 90.00 | 122.76 | 90.00 | -845.998 eV | 0.23% | 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.