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) | 6.817 | 8.598 | 10.457 | 97.75 | 99.66 | 110.77 | - | - | Download CIF |
| MACE | P-1 (2) | 7.123 | 8.140 | 10.209 | 96.58 | 100.88 | 114.24 | -361.594 eV | 2.57% | Download CIF |
| MACE-OFF | P-1 (2) | 6.662 | 8.537 | 10.173 | 98.13 | 99.98 | 110.79 | -46650.811 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 6.806 | 8.570 | 10.426 | 97.70 | 99.80 | 110.71 | -360.009 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.290 | 8.264 | 9.945 | 74.48 | 76.58 | 65.85 | -361.589 eV | 11.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.647 | 8.770 | 9.722 | 76.72 | 81.44 | 67.99 | -46650.823 kJ/mol | 9.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.716 | 8.857 | 9.805 | 78.72 | 81.07 | 68.85 | -359.965 eV | 9.15% | 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.