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 | P212121 (19) | 9.819 | 10.424 | 43.471 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.554 | 10.409 | 42.347 | 90.00 | 90.00 | 90.00 | -2843.132 eV | 0.90% | Download CIF |
| MACE-OFF | P212121 (19) | 9.695 | 10.214 | 42.871 | 90.00 | 90.00 | 90.00 | -300127.112 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 9.820 | 10.425 | 43.479 | 90.00 | 90.00 | 90.00 | -2833.829 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.682 | 10.259 | 41.329 | 90.00 | 90.00 | 90.00 | -2843.262 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.849 | 10.007 | 42.518 | 90.00 | 90.00 | 90.00 | -300127.189 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.031 | 10.164 | 43.239 | 90.00 | 90.00 | 90.00 | -2833.442 eV | 0.86% | 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.