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 | C2/c (15) | 27.935 | 5.925 | 18.776 | 90.00 | 126.53 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.920 | 5.904 | 18.444 | 90.00 | 127.25 | 90.00 | -1698.381 eV | 0.43% | Download CIF |
| MACE-OFF | C2/c (15) | 27.137 | 5.806 | 18.506 | 90.00 | 126.44 | 90.00 | -182173.520 kJ/mol | 1.06% | Download CIF |
| UMA Best | C2/c (15) | 27.936 | 5.926 | 18.779 | 90.00 | 126.51 | 90.00 | -1693.398 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 28.123 | 5.937 | 17.470 | 90.00 | 124.73 | 90.00 | -1698.326 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.449 | 5.848 | 17.620 | 90.00 | 123.80 | 90.00 | -182173.206 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.938 | 5.987 | 18.082 | 90.00 | 123.66 | 90.00 | -1693.146 eV | 1.06% | 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.