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) | 9.489 | 13.048 | 14.346 | 90.00 | 119.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.405 | 12.861 | 14.270 | 90.00 | 119.31 | 90.00 | -1023.602 eV | 0.48% | Download CIF |
| MACE-OFF | P21/c (14) | 9.319 | 12.949 | 14.024 | 90.00 | 118.19 | 90.00 | -122224.881 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 9.493 | 13.055 | 14.350 | 90.00 | 119.33 | 90.00 | -1020.996 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.470 | 13.027 | 14.110 | 90.00 | 121.99 | 90.00 | -1023.521 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.477 | 13.209 | 13.844 | 90.00 | 122.10 | 90.00 | -122224.962 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.629 | 13.265 | 14.576 | 90.00 | 122.26 | 90.00 | -1020.731 eV | 1.06% | 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.