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) | 10.278 | 10.556 | 10.793 | 61.75 | 78.01 | 72.21 | - | - | Download CIF |
| MACE | P-1 (2) | 10.199 | 10.529 | 10.655 | 61.61 | 77.80 | 72.08 | -668.547 eV | 0.43% | Download CIF |
| MACE-OFF | P-1 (2) | 9.897 | 10.177 | 10.418 | 62.45 | 77.32 | 72.65 | -59781.769 kJ/mol | 1.96% | Download CIF |
| UMA Best | P-1 (2) | 10.217 | 10.489 | 10.732 | 61.81 | 77.95 | 72.22 | -666.492 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.106 | 10.168 | 10.549 | 77.16 | 64.68 | 73.19 | -668.403 eV | 4.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.939 | 9.954 | 10.465 | 64.05 | 76.65 | 73.02 | -59781.751 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.165 | 10.205 | 10.673 | 64.17 | 77.50 | 72.69 | -666.459 eV | 1.24% | 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.