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 | P1 (1) | 5.109 | 8.251 | 13.940 | 105.15 | 94.95 | 104.27 | - | - | Download CIF |
| MACE | P1 (1) | 4.990 | 7.853 | 13.743 | 103.82 | 93.76 | 104.52 | -364.398 eV | 1.68% | Download CIF |
| MACE-OFF | P1 (1) | 5.026 | 7.859 | 13.834 | 102.58 | 97.63 | 105.03 | -37445.588 kJ/mol | 1.74% | Download CIF |
| UMA Best | P1 (1) | 5.083 | 8.211 | 13.931 | 104.99 | 94.86 | 104.27 | -363.588 eV | 0.20% | Download CIF |
| GAFF+MACE | P1 (1) | 4.961 | 7.765 | 14.093 | 104.45 | 92.99 | 104.75 | -364.327 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.017 | 7.818 | 14.070 | 103.50 | 94.58 | 104.76 | -37445.559 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P1 (1) | 5.055 | 7.971 | 14.216 | 104.00 | 94.40 | 103.77 | -363.537 eV | 1.27% | 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.