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) | 16.765 | 7.101 | 15.247 | 90.00 | 108.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.960 | 7.270 | 14.562 | 90.00 | 108.66 | 90.00 | -1161.012 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 16.590 | 6.984 | 15.132 | 90.00 | 109.10 | 90.00 | -136532.161 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 16.773 | 7.080 | 15.248 | 90.00 | 108.73 | 90.00 | -1155.787 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.258 | 7.179 | 14.600 | 90.00 | 108.33 | 90.00 | -1161.011 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.122 | 6.639 | 15.119 | 90.00 | 107.64 | 90.00 | -136532.443 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.218 | 6.705 | 15.400 | 90.00 | 107.34 | 90.00 | -1155.832 eV | 1.67% | 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.