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) | 28.315 | 10.390 | 7.700 | 90.00 | 99.22 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 28.604 | 10.131 | 7.668 | 90.00 | 99.49 | 90.00 | -1571.919 eV | 0.68% | Download CIF |
| MACE-OFF | Cc (9) | 27.619 | 10.390 | 7.519 | 90.00 | 99.22 | 90.00 | -174452.659 kJ/mol | 0.80% | Download CIF |
| UMA Best | Cc (9) | 28.313 | 10.378 | 7.702 | 90.00 | 99.23 | 90.00 | -1564.989 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 28.671 | 10.131 | 7.652 | 90.00 | 99.46 | 90.00 | -1571.930 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 28.215 | 10.367 | 7.362 | 90.00 | 98.09 | 90.00 | -174452.641 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Cc (9) | 28.502 | 10.344 | 7.548 | 90.00 | 98.49 | 90.00 | -1564.805 eV | 0.58% | 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.