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) | 9.756 | 9.957 | 10.190 | 109.19 | 111.44 | 90.71 | - | - | Download CIF |
| MACE | P1 (1) | 9.718 | 9.990 | 10.103 | 110.03 | 112.23 | 92.05 | -578.906 eV | 0.54% | Download CIF |
| MACE-OFF | P1 (1) | 9.551 | 9.830 | 10.001 | 109.63 | 110.71 | 91.33 | -68563.935 kJ/mol | 1.04% | Download CIF |
| UMA Best | P1 (1) | 9.761 | 9.963 | 10.195 | 109.19 | 111.42 | 90.74 | -576.703 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 9.549 | 10.322 | 10.352 | 113.07 | 91.56 | 112.36 | -578.992 eV | 5.43% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.529 | 9.885 | 10.281 | 110.81 | 111.40 | 90.73 | -68563.876 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P1 (1) | 9.672 | 10.004 | 10.337 | 110.19 | 111.41 | 90.95 | -576.675 eV | 0.58% | 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.