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) | 6.591 | 8.541 | 14.062 | 98.24 | 95.42 | 97.08 | - | - | Download CIF |
| MACE | P-1 (2) | 6.364 | 8.470 | 13.265 | 97.58 | 93.35 | 95.84 | -482.578 eV | 2.03% | Download CIF |
| MACE-OFF | P-1 (2) | 6.380 | 8.353 | 13.644 | 95.75 | 93.73 | 98.07 | -57880.357 kJ/mol | 1.87% | Download CIF |
| UMA Best | P-1 (2) | 6.591 | 8.563 | 13.996 | 97.87 | 95.29 | 96.84 | -479.851 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.324 | 8.767 | 12.914 | 99.83 | 96.78 | 94.57 | -482.575 eV | 2.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.407 | 8.280 | 13.570 | 94.44 | 92.64 | 97.81 | -57880.364 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.512 | 8.780 | 13.333 | 98.89 | 96.26 | 95.25 | -479.817 eV | 1.84% | 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.