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) | 12.950 | 15.488 | 6.964 | 90.00 | 91.71 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.683 | 15.310 | 6.983 | 90.00 | 95.16 | 90.00 | -978.714 eV | 1.50% | Download CIF |
| MACE-OFF Best | Cc (9) | 12.835 | 15.465 | 6.932 | 90.00 | 92.23 | 90.00 | -121522.851 kJ/mol | 0.30% | Download CIF |
| UMA | Cc (9) | 13.045 | 15.575 | 7.016 | 90.00 | 91.87 | 90.00 | -977.157 eV | 0.35% | Download CIF |
| GAFF+MACE | Cc (9) | 13.681 | 15.311 | 6.992 | 90.00 | 95.16 | 90.00 | -978.715 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 12.741 | 15.503 | 6.968 | 90.00 | 92.01 | 90.00 | -121522.851 kJ/mol | 0.32% | Download CIF |
| GAFF+UMA | Cc (9) | 13.172 | 15.722 | 7.166 | 90.00 | 92.51 | 90.00 | -977.137 eV | 1.10% | 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.