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 | P-1 (2) | 7.328 | 8.729 | 11.513 | 95.83 | 107.27 | 97.34 | - | - | Download CIF |
| MACE | P-1 (2) | 7.153 | 8.674 | 11.442 | 94.76 | 107.14 | 96.25 | -457.657 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 7.179 | 8.729 | 11.386 | 79.34 | 71.65 | 85.30 | -55959.716 kJ/mol | 6.46% | Download CIF |
| UMA Best | P-1 (2) | 7.340 | 8.744 | 11.530 | 95.87 | 107.27 | 97.29 | -455.626 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.123 | 8.609 | 11.580 | 83.41 | 72.56 | 85.04 | -457.660 eV | 6.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.199 | 8.714 | 11.336 | 79.74 | 72.07 | 85.70 | -55959.711 kJ/mol | 6.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.407 | 8.695 | 11.474 | 95.62 | 108.49 | 95.65 | -455.596 eV | 0.59% | 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.