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) | 6.535 | 10.293 | 15.009 | 70.17 | 81.65 | 83.27 | - | - | Download CIF |
| MACE | P-1 (2) | 6.255 | 10.271 | 15.011 | 70.63 | 82.44 | 84.01 | -644.930 eV | 0.94% | Download CIF |
| MACE-OFF | P-1 (2) | 6.425 | 10.174 | 14.737 | 70.37 | 82.11 | 83.29 | -64203.938 kJ/mol | 0.84% | Download CIF |
| UMA Best | P-1 (2) | 6.540 | 10.298 | 15.022 | 70.20 | 81.65 | 83.26 | -643.442 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.058 | 10.462 | 15.024 | 107.45 | 91.14 | 100.65 | -644.906 eV | 7.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.134 | 10.424 | 14.970 | 107.95 | 90.75 | 101.94 | -64203.804 kJ/mol | 7.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.232 | 10.627 | 15.131 | 107.40 | 91.23 | 102.14 | -643.386 eV | 7.53% | 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.