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) | 11.587 | 13.396 | 15.083 | 90.00 | 124.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.799 | 12.906 | 15.640 | 90.00 | 127.99 | 90.00 | -1303.266 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 11.402 | 13.016 | 14.797 | 90.00 | 123.83 | 90.00 | -139572.461 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 11.590 | 13.400 | 15.089 | 90.00 | 124.51 | 90.00 | -1297.731 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.865 | 12.876 | 15.119 | 90.00 | 126.17 | 90.00 | -1303.168 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.528 | 12.961 | 14.586 | 90.00 | 122.77 | 90.00 | -139572.459 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.644 | 13.159 | 14.783 | 90.00 | 122.61 | 90.00 | -1297.674 eV | 0.89% | 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.