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) | 8.470 | 9.540 | 9.591 | 71.28 | 84.20 | 68.78 | - | - | Download CIF |
| MACE | P-1 (2) | 8.159 | 9.472 | 9.528 | 69.88 | 69.00 | 83.55 | -439.155 eV | 3.74% | Download CIF |
| MACE-OFF | P-1 (2) | 8.578 | 9.493 | 9.577 | 67.38 | 82.07 | 69.75 | -78940.925 kJ/mol | 0.97% | Download CIF |
| UMA | P-1 (2) | 8.611 | 9.826 | 9.883 | 71.24 | 83.98 | 68.56 | -434.386 eV | 1.33% | Download CIF |
| GAFF+MACE Best | P-1 (2) | 8.222 | 9.538 | 9.568 | 71.69 | 82.82 | 66.01 | -439.190 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.525 | 9.479 | 10.070 | 103.31 | 114.78 | 102.18 | -78940.832 kJ/mol | 9.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.657 | 9.840 | 10.061 | 69.83 | 65.68 | 80.01 | -434.123 eV | 4.60% | 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.