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) | 7.608 | 9.512 | 9.942 | 92.05 | 96.34 | 101.23 | - | - | Download CIF |
| MACE | P-1 (2) | 7.481 | 8.957 | 10.356 | 96.19 | 97.69 | 98.31 | -492.627 eV | 2.72% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.586 | 9.452 | 9.897 | 92.51 | 96.46 | 101.13 | -65073.217 kJ/mol | 0.29% | Download CIF |
| UMA | P-1 (2) | 7.655 | 9.615 | 10.001 | 92.38 | 96.36 | 101.25 | -489.037 eV | 0.42% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.449 | 8.972 | 10.407 | 95.66 | 97.91 | 98.35 | -492.583 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.339 | 8.965 | 10.326 | 92.18 | 100.41 | 93.49 | -65073.095 kJ/mol | 3.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.459 | 9.054 | 10.716 | 91.79 | 100.81 | 93.55 | -488.955 eV | 3.57% | 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.