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) | 9.963 | 9.250 | 11.790 | 90.00 | 101.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.824 | 9.591 | 10.944 | 90.00 | 103.18 | 90.00 | -648.557 eV | 3.45% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.989 | 9.172 | 11.727 | 90.00 | 101.83 | 90.00 | -122013.103 kJ/mol | 0.34% | Download CIF |
| UMA | P21/c (14) | 10.089 | 9.334 | 11.982 | 90.00 | 101.24 | 90.00 | -641.984 eV | 0.65% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.831 | 9.714 | 10.886 | 90.00 | 103.49 | 90.00 | -648.572 eV | 3.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.976 | 9.228 | 11.887 | 90.00 | 103.04 | 90.00 | -122013.062 kJ/mol | 0.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.027 | 9.337 | 12.106 | 90.00 | 101.59 | 90.00 | -641.862 eV | 0.76% | 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.