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) | 7.804 | 8.062 | 10.300 | 74.77 | 80.40 | 71.39 | - | - | Download CIF |
| MACE | P-1 (2) | 7.703 | 7.912 | 10.130 | 76.29 | 81.07 | 72.26 | -402.635 eV | 1.08% | Download CIF |
| MACE-OFF | P-1 (2) | 7.515 | 7.925 | 10.159 | 74.33 | 78.27 | 70.32 | -46772.444 kJ/mol | 1.47% | Download CIF |
| UMA Best | P-1 (2) | 7.799 | 8.055 | 10.295 | 74.80 | 80.40 | 71.41 | -399.626 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.599 | 7.947 | 10.098 | 79.76 | 76.67 | 72.70 | -402.654 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.539 | 7.935 | 9.946 | 73.21 | 78.47 | 71.99 | -46772.394 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.765 | 8.018 | 10.141 | 74.87 | 80.89 | 72.33 | -399.542 eV | 0.57% | 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.