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) | 10.539 | 10.845 | 12.421 | 109.28 | 94.65 | 106.42 | - | - | Download CIF |
| MACE | P-1 (2) | 10.530 | 10.708 | 12.281 | 109.08 | 94.34 | 107.40 | -843.165 eV | 0.55% | Download CIF |
| MACE-OFF | P-1 (2) | 10.402 | 10.602 | 12.176 | 110.91 | 95.09 | 106.92 | -88683.483 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 10.494 | 10.736 | 12.347 | 109.32 | 94.96 | 106.13 | -840.458 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.524 | 10.712 | 12.282 | 109.29 | 94.33 | 107.35 | -843.167 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.405 | 10.597 | 12.171 | 110.88 | 95.03 | 107.03 | -88683.484 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.468 | 10.746 | 12.345 | 109.17 | 94.93 | 106.25 | -840.430 eV | 0.42% | 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.