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) | 8.130 | 19.245 | 7.411 | 90.00 | 115.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.985 | 18.909 | 7.447 | 90.00 | 117.18 | 90.00 | -705.888 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 7.939 | 18.662 | 7.341 | 90.00 | 115.32 | 90.00 | -74815.630 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 8.132 | 19.256 | 7.414 | 90.00 | 115.32 | 90.00 | -703.101 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.570 | 19.003 | 7.956 | 90.00 | 118.53 | 90.00 | -705.987 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.890 | 18.690 | 7.388 | 90.00 | 115.33 | 90.00 | -74815.623 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.005 | 19.158 | 7.465 | 90.00 | 115.04 | 90.00 | -703.095 eV | 0.48% | 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.