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) | 11.319 | 12.665 | 14.597 | 86.28 | 86.31 | 68.21 | - | - | Download CIF |
| MACE | P-1 (2) | 11.056 | 12.608 | 14.072 | 85.19 | 84.00 | 66.77 | -1015.527 eV | 1.51% | Download CIF |
| MACE-OFF | P-1 (2) | 11.135 | 12.534 | 14.625 | 82.20 | 87.37 | 67.58 | -131564.574 kJ/mol | 1.01% | Download CIF |
| UMA Best | P-1 (2) | 11.324 | 12.679 | 14.611 | 86.24 | 86.32 | 68.19 | -1009.502 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.056 | 12.592 | 14.064 | 85.15 | 84.06 | 66.76 | -1015.526 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.132 | 12.517 | 14.588 | 82.22 | 87.24 | 67.48 | -131564.573 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.307 | 12.652 | 14.569 | 86.22 | 86.28 | 68.23 | -1009.494 eV | 0.08% | 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.