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) | 10.038 | 10.537 | 13.576 | 89.67 | 76.19 | 68.20 | - | - | Download CIF |
| MACE | P1 (1) | 9.882 | 10.346 | 13.479 | 90.42 | 102.84 | 112.31 | -878.241 eV | 7.30% | Download CIF |
| MACE-OFF | P1 (1) | 9.851 | 10.322 | 13.333 | 90.60 | 103.24 | 111.36 | -95810.033 kJ/mol | 7.54% | Download CIF |
| UMA Best | P1 (1) | 10.048 | 10.557 | 13.572 | 89.68 | 76.20 | 68.11 | -873.711 eV | 0.06% | Download CIF |
| GAFF+MACE | P1 (1) | 10.019 | 10.193 | 13.487 | 91.03 | 102.15 | 112.32 | -878.231 eV | 7.30% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 10.009 | 10.157 | 13.366 | 91.30 | 102.44 | 111.30 | -95810.014 kJ/mol | 7.48% | Download CIF |
| GAFF+UMA | P1 (1) | 10.135 | 10.325 | 13.604 | 90.28 | 103.34 | 111.61 | -873.649 eV | 7.12% | 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.