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) | 6.261 | 21.556 | 11.640 | 90.00 | 108.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.230 | 21.092 | 11.862 | 90.00 | 112.14 | 90.00 | -1017.176 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 6.046 | 21.317 | 11.409 | 90.00 | 109.37 | 90.00 | -114012.011 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 6.264 | 21.562 | 11.642 | 90.00 | 108.94 | 90.00 | -1010.959 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.211 | 21.189 | 11.850 | 90.00 | 112.48 | 90.00 | -1017.150 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.968 | 21.313 | 11.765 | 90.00 | 112.13 | 90.00 | -114012.022 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.211 | 21.822 | 11.765 | 90.00 | 112.10 | 90.00 | -1010.695 eV | 0.81% | 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.