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) | 6.891 | 7.860 | 20.768 | 82.54 | 82.56 | 82.38 | - | - | Download CIF |
| MACE | P1 (1) | 7.394 | 7.451 | 19.965 | 84.14 | 87.17 | 85.39 | -762.136 eV | 3.58% | Download CIF |
| MACE-OFF | P1 (1) | 6.850 | 7.719 | 20.636 | 83.01 | 81.84 | 82.63 | -86028.485 kJ/mol | 0.63% | Download CIF |
| UMA Best | P1 (1) | 6.947 | 7.906 | 20.859 | 82.67 | 82.49 | 82.29 | -758.670 eV | 0.33% | Download CIF |
| GAFF+MACE | P1 (1) | 7.289 | 7.511 | 20.137 | 82.30 | 86.51 | 87.02 | -762.147 eV | 3.03% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.857 | 7.721 | 20.818 | 94.88 | 99.38 | 97.47 | -86028.443 kJ/mol | 4.51% | Download CIF |
| GAFF+UMA | P1 (1) | 6.987 | 7.882 | 20.974 | 82.79 | 81.11 | 82.01 | -758.601 eV | 0.63% | 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.