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) | 19.164 | 8.778 | 11.719 | 90.00 | 101.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.194 | 9.576 | 11.875 | 90.00 | 94.56 | 90.00 | -1361.368 eV | 4.11% | Download CIF |
| MACE-OFF Best | P21/c (14) | 19.009 | 8.786 | 11.727 | 90.00 | 101.54 | 90.00 | -141315.485 kJ/mol | 0.18% | Download CIF |
| UMA | P21/c (14) | 19.270 | 8.851 | 11.796 | 90.00 | 101.56 | 90.00 | -1355.907 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.137 | 9.594 | 11.876 | 90.00 | 93.94 | 90.00 | -1361.400 eV | 4.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.949 | 8.734 | 12.152 | 90.00 | 97.82 | 90.00 | -141315.684 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.354 | 9.125 | 12.010 | 90.00 | 98.84 | 90.00 | -1355.821 eV | 2.04% | 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.