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) | 7.460 | 7.780 | 14.127 | 92.01 | 102.59 | 97.49 | - | - | Download CIF |
| MACE | P-1 (2) | 7.332 | 7.677 | 14.015 | 91.96 | 102.48 | 97.37 | -529.026 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 7.337 | 7.675 | 13.976 | 92.60 | 102.36 | 97.12 | -64260.541 kJ/mol | 0.79% | Download CIF |
| UMA Best | P-1 (2) | 7.461 | 7.787 | 14.144 | 92.01 | 102.57 | 97.48 | -526.542 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.249 | 7.657 | 14.088 | 91.55 | 101.69 | 97.86 | -529.023 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.170 | 7.646 | 14.002 | 91.82 | 100.21 | 98.27 | -64260.525 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.376 | 7.744 | 14.350 | 91.44 | 100.81 | 98.23 | -526.491 eV | 0.82% | 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.