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) | 9.547 | 12.294 | 13.536 | 68.67 | 75.15 | 70.98 | - | - | Download CIF |
| MACE | P-1 (2) | 9.562 | 12.171 | 13.465 | 68.92 | 75.04 | 70.90 | -930.935 eV | 0.32% | Download CIF |
| MACE-OFF | P-1 (2) | 9.424 | 12.010 | 13.193 | 68.93 | 75.37 | 71.93 | -111245.763 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 9.553 | 12.298 | 13.541 | 68.70 | 75.14 | 71.01 | -928.524 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.754 | 12.116 | 13.178 | 69.72 | 74.25 | 69.48 | -930.964 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.514 | 12.115 | 12.942 | 69.23 | 75.33 | 71.60 | -111245.767 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.720 | 12.460 | 13.104 | 69.45 | 75.20 | 70.65 | -928.488 eV | 1.17% | 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.