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) | 5.709 | 15.844 | 9.212 | 90.00 | 116.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.735 | 15.876 | 9.305 | 90.00 | 114.84 | 90.00 | -520.527 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 5.824 | 15.463 | 9.091 | 90.00 | 117.34 | 90.00 | -93592.361 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 5.747 | 15.943 | 9.247 | 90.00 | 116.31 | 90.00 | -517.617 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.781 | 15.786 | 9.322 | 90.00 | 115.24 | 90.00 | -520.507 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.987 | 14.899 | 9.240 | 90.00 | 115.96 | 90.00 | -93592.274 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.945 | 15.535 | 9.245 | 90.00 | 116.09 | 90.00 | -517.589 eV | 1.09% | 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.