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) | 9.088 | 10.137 | 10.342 | 93.14 | 98.94 | 99.64 | - | - | Download CIF |
| MACE | P-1 (2) | 9.003 | 10.034 | 10.242 | 93.37 | 98.81 | 100.05 | -650.000 eV | 0.56% | Download CIF |
| MACE-OFF | P-1 (2) | 9.031 | 10.050 | 10.198 | 91.90 | 99.15 | 99.87 | -68517.582 kJ/mol | 0.63% | Download CIF |
| UMA Best | P-1 (2) | 9.096 | 10.146 | 10.345 | 93.17 | 98.96 | 99.66 | -646.609 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.010 | 10.039 | 10.104 | 93.53 | 98.56 | 101.18 | -649.984 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.101 | 9.701 | 10.530 | 94.90 | 99.40 | 92.79 | -68517.305 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.849 | 10.368 | 10.563 | 95.71 | 98.02 | 100.10 | -646.423 eV | 1.54% | 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.