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 | P-1 (2) | 6.939 | 11.292 | 11.585 | 112.80 | 103.98 | 99.89 | - | - | Download CIF |
| MACE | P-1 (2) | 6.859 | 10.957 | 11.322 | 111.64 | 103.83 | 101.32 | -514.113 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 6.826 | 10.822 | 11.397 | 113.14 | 104.22 | 99.14 | -60906.456 kJ/mol | 1.36% | Download CIF |
| UMA Best | P-1 (2) | 6.942 | 11.277 | 11.594 | 112.79 | 104.18 | 99.80 | -514.011 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.020 | 11.257 | 11.362 | 69.60 | 87.03 | 80.55 | -514.086 eV | 9.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.451 | 11.007 | 11.144 | 67.73 | 75.63 | 85.11 | -60906.391 kJ/mol | 10.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.754 | 11.172 | 11.445 | 65.76 | 73.37 | 82.90 | -513.991 eV | 9.58% | 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.