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) | 7.865 | 8.165 | 11.148 | 106.00 | 95.23 | 92.63 | - | - | Download CIF |
| MACE | P-1 (2) | 7.770 | 7.975 | 10.840 | 107.52 | 91.90 | 92.66 | -459.558 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 7.788 | 8.111 | 10.793 | 108.18 | 94.63 | 91.84 | -52860.028 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 7.856 | 8.137 | 11.091 | 106.09 | 95.14 | 92.65 | -457.254 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.496 | 8.394 | 10.934 | 76.96 | 75.05 | 73.29 | -459.069 eV | 7.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.069 | 9.037 | 10.769 | 81.26 | 74.46 | 83.18 | -52859.786 kJ/mol | 9.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.114 | 9.244 | 11.064 | 81.98 | 75.98 | 82.83 | -456.768 eV | 8.84% | 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.