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) | 9.360 | 12.774 | 12.864 | 87.35 | 89.93 | 68.53 | - | - | Download CIF |
| MACE | P-1 (2) | 9.204 | 12.325 | 12.359 | 86.81 | 68.21 | 89.94 | -912.031 eV | 5.56% | Download CIF |
| MACE-OFF | P-1 (2) | 9.071 | 12.612 | 12.628 | 86.41 | 89.97 | 69.01 | -95230.089 kJ/mol | 1.17% | Download CIF |
| UMA Best | P-1 (2) | 9.345 | 12.748 | 12.836 | 87.27 | 89.94 | 68.53 | -910.507 eV | 0.10% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.461 | 8.866 | 12.042 | 90.00 | 91.33 | 90.00 | -1823.564 eV | 35.42% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.899 | 8.620 | 12.252 | 90.00 | 90.15 | 90.00 | -190460.056 kJ/mol | 36.14% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.775 | 8.989 | 12.438 | 90.00 | 90.62 | 90.00 | -1820.804 eV | 35.24% | 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.