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 (4) | 9.902 | 9.318 | 11.703 | 90.00 | 99.82 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.879 | 9.318 | 11.718 | 90.00 | 99.77 | 90.00 | -731.776 eV | 0.07% | Download CIF |
| MACE-OFF | P21 (4) | 9.799 | 9.149 | 11.482 | 90.00 | 98.67 | 90.00 | -79559.761 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21 (4) | 9.908 | 9.324 | 11.712 | 90.00 | 99.80 | 90.00 | -727.020 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 9.378 | 9.625 | 11.849 | 90.00 | 97.74 | 90.00 | -731.598 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.260 | 9.471 | 11.827 | 90.00 | 97.50 | 90.00 | -79559.603 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21 (4) | 9.473 | 9.609 | 11.977 | 90.00 | 98.34 | 90.00 | -726.833 eV | 1.77% | 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.