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) | 8.180 | 14.840 | 7.500 | 90.00 | 116.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.883 | 13.527 | 7.531 | 90.00 | 118.45 | 90.00 | -550.844 eV | 2.37% | Download CIF |
| MACE-OFF | P21/c (14) | 7.871 | 14.397 | 7.012 | 90.00 | 115.47 | 90.00 | -58155.563 kJ/mol | 2.27% | Download CIF |
| UMA Best | P21/c (14) | 8.107 | 14.745 | 7.444 | 90.00 | 116.16 | 90.00 | -550.896 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.731 | 14.320 | 7.185 | 90.00 | 114.99 | 90.00 | -550.305 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.902 | 14.664 | 6.955 | 90.00 | 115.75 | 90.00 | -58155.530 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.121 | 15.003 | 7.265 | 90.00 | 116.04 | 90.00 | -550.854 eV | 0.83% | 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.