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) | 10.200 | 16.892 | 8.986 | 90.00 | 99.82 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.318 | 17.044 | 8.971 | 90.00 | 102.48 | 90.00 | -1039.125 eV | 0.62% | Download CIF |
| MACE-OFF | Cc (9) | 10.082 | 16.419 | 8.902 | 90.00 | 99.22 | 90.00 | -115862.748 kJ/mol | 0.87% | Download CIF |
| UMA Best | Cc (9) | 10.322 | 16.916 | 9.010 | 90.00 | 100.20 | 90.00 | -1033.982 eV | 0.30% | Download CIF |
| GAFF+MACE | Cc (9) | 10.367 | 17.103 | 8.889 | 90.00 | 102.02 | 90.00 | -1039.117 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.352 | 16.296 | 8.611 | 90.00 | 97.26 | 90.00 | -115862.776 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | Cc (9) | 10.477 | 16.960 | 8.761 | 90.00 | 98.18 | 90.00 | -1033.974 eV | 1.09% | 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.