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) | 10.927 | 15.407 | 8.891 | 90.00 | 91.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.863 | 14.706 | 8.717 | 90.00 | 90.14 | 90.00 | -1047.336 eV | 2.65% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.847 | 15.357 | 8.922 | 90.00 | 91.61 | 90.00 | -126224.897 kJ/mol | 0.24% | Download CIF |
| UMA | P21/c (14) | 11.142 | 15.431 | 8.953 | 90.00 | 90.20 | 90.00 | -1044.599 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.860 | 14.704 | 8.718 | 90.00 | 90.06 | 90.00 | -1047.334 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.511 | 15.306 | 9.027 | 90.00 | 92.04 | 90.00 | -126225.072 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.890 | 15.761 | 9.010 | 90.00 | 91.69 | 90.00 | -1044.400 eV | 0.67% | 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.