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 | P21/c (14) | 7.285 | 27.990 | 7.036 | 90.00 | 100.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.963 | 27.692 | 7.083 | 90.00 | 99.37 | 90.00 | -892.676 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 7.315 | 27.644 | 6.723 | 90.00 | 103.20 | 90.00 | -111760.099 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 7.290 | 28.012 | 7.037 | 90.00 | 100.31 | 90.00 | -889.351 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.938 | 27.738 | 7.097 | 90.00 | 99.47 | 90.00 | -892.690 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.393 | 27.687 | 6.679 | 90.00 | 103.35 | 90.00 | -111760.034 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.379 | 28.113 | 6.780 | 90.00 | 102.20 | 90.00 | -889.330 eV | 1.07% | 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.