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 | C2 (5) | 22.506 | 8.089 | 8.443 | 90.00 | 108.05 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 20.853 | 7.995 | 8.362 | 90.00 | 106.20 | 90.00 | -985.043 eV | 1.75% | Download CIF |
| MACE-OFF | C2 (5) | 21.786 | 7.841 | 8.074 | 90.00 | 106.84 | 90.00 | -100072.935 kJ/mol | 1.88% | Download CIF |
| UMA Best | C2 (5) | 22.432 | 8.032 | 8.378 | 90.00 | 107.87 | 90.00 | -981.041 eV | 0.32% | Download CIF |
| GAFF+MACE | C2 (5) | 20.838 | 7.995 | 8.367 | 90.00 | 106.27 | 90.00 | -985.044 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 21.703 | 7.862 | 8.083 | 90.00 | 106.89 | 90.00 | -100072.933 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | C2 (5) | 22.155 | 8.049 | 8.337 | 90.00 | 108.09 | 90.00 | -981.039 eV | 0.55% | 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.