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) | 8.304 | 7.900 | 15.263 | 90.00 | 98.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.367 | 7.288 | 14.621 | 90.00 | 94.98 | 90.00 | -648.924 eV | 2.48% | Download CIF |
| MACE-OFF | P21/c (14) | 7.993 | 7.900 | 14.800 | 90.00 | 99.40 | 90.00 | -82710.414 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 8.306 | 7.901 | 15.252 | 90.00 | 98.91 | 90.00 | -646.059 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.438 | 7.174 | 14.664 | 90.00 | 94.48 | 90.00 | -648.939 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.908 | 7.938 | 14.868 | 90.00 | 103.38 | 90.00 | -82710.380 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.352 | 7.758 | 15.323 | 90.00 | 104.03 | 90.00 | -645.959 eV | 0.94% | 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.