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 | Cc (9) | 22.698 | 7.321 | 12.347 | 90.00 | 121.24 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 22.392 | 7.143 | 11.478 | 90.00 | 120.43 | 90.00 | -1202.489 eV | 1.88% | Download CIF |
| MACE-OFF | Cc (9) | 22.295 | 7.131 | 11.896 | 90.00 | 120.77 | 90.00 | -124976.163 kJ/mol | 1.38% | Download CIF |
| UMA Best | Cc (9) | 22.702 | 7.248 | 12.202 | 90.00 | 121.59 | 90.00 | -1193.811 eV | 0.40% | Download CIF |
| GAFF+MACE | Cc (9) | 22.381 | 7.147 | 11.479 | 90.00 | 120.44 | 90.00 | -1202.489 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 22.313 | 7.144 | 11.894 | 90.00 | 121.69 | 90.00 | -124976.089 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | Cc (9) | 22.450 | 7.270 | 12.127 | 90.00 | 121.87 | 90.00 | -1193.765 eV | 0.65% | 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.