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) | 5.712 | 10.575 | 12.798 | 88.08 | 77.96 | 85.32 | - | - | Download CIF |
| MACE | P-1 (2) | 5.595 | 10.418 | 12.550 | 88.14 | 78.63 | 85.48 | -515.809 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 5.494 | 10.334 | 12.620 | 86.98 | 78.81 | 85.24 | -54124.130 kJ/mol | 1.43% | Download CIF |
| UMA Best | P-1 (2) | 5.651 | 10.519 | 12.739 | 87.63 | 78.06 | 85.30 | -513.543 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.524 | 10.320 | 12.603 | 89.03 | 80.40 | 86.48 | -515.794 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.448 | 10.184 | 12.765 | 87.81 | 80.28 | 86.07 | -54124.133 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.619 | 10.378 | 12.820 | 87.90 | 80.28 | 86.60 | -513.531 eV | 0.96% | 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.