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 | P1 (1) | 3.898 | 5.723 | 6.267 | 89.63 | 84.80 | 76.97 | - | - | Download CIF |
| MACE | P1 (1) | 4.160 | 5.888 | 6.018 | 78.02 | 82.34 | 76.98 | -91.145 eV | 3.57% | Download CIF |
| MACE-OFF | P1 (1) | 3.883 | 5.786 | 6.192 | 90.31 | 95.91 | 103.36 | -12799.541 kJ/mol | 3.98% | Download CIF |
| UMA Best | P1 (1) | 3.899 | 5.720 | 6.257 | 89.57 | 84.80 | 76.86 | -90.978 eV | 0.06% | Download CIF |
| GAFF+MACE | P1 (1) | 4.462 | 5.600 | 5.730 | 83.51 | 80.19 | 75.81 | -91.078 eV | 5.30% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 3.821 | 5.778 | 6.256 | 89.77 | 83.87 | 77.90 | -12799.536 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P1 (1) | 3.835 | 5.702 | 6.371 | 88.48 | 83.97 | 78.56 | -90.968 eV | 0.94% | 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.