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 | Fdd2 (43) | 12.822 | 31.074 | 6.075 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 11.977 | 31.613 | 6.291 | 90.00 | 90.00 | 90.00 | -1548.604 eV | 1.98% | Download CIF |
| MACE-OFF Best | Fdd2 (43) | 12.815 | 31.078 | 6.072 | 90.00 | 90.00 | 90.00 | -214721.437 kJ/mol | 0.02% | Download CIF |
| UMA | Fdd2 (43) | 12.831 | 31.331 | 6.065 | 90.00 | 90.00 | 90.00 | -1542.484 eV | 0.18% | Download CIF |
| GAFF+MACE | Cc (9) | 6.285 | 11.992 | 16.115 | 90.00 | 101.24 | 90.00 | -774.304 eV | 47.32% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 6.006 | 12.564 | 16.239 | 90.00 | 100.65 | 90.00 | -107360.749 kJ/mol | 47.66% | Download CIF |
| GAFF+UMA | Cc (9) | 6.037 | 13.215 | 15.440 | 90.00 | 101.27 | 90.00 | -771.153 eV | 45.13% | 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.