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) | 12.173 | 21.284 | 7.113 | 90.00 | 109.36 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 11.697 | 20.594 | 7.078 | 90.00 | 109.38 | 90.00 | -1091.169 eV | 1.28% | Download CIF |
| MACE-OFF | Cc (9) | 12.047 | 20.992 | 6.725 | 90.00 | 109.46 | 90.00 | -153596.436 kJ/mol | 1.32% | Download CIF |
| UMA Best | Cc (9) | 12.172 | 21.292 | 7.116 | 90.00 | 109.37 | 90.00 | -1090.825 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 11.397 | 20.602 | 7.032 | 90.00 | 104.33 | 90.00 | -1091.182 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 12.138 | 20.878 | 6.603 | 90.00 | 107.70 | 90.00 | -153596.454 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | Cc (9) | 12.032 | 21.158 | 7.151 | 90.00 | 104.53 | 90.00 | -1090.635 eV | 0.83% | 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.