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 | P21 (4) | 8.894 | 8.701 | 9.490 | 90.00 | 104.40 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.681 | 8.379 | 9.298 | 90.00 | 117.53 | 90.00 | -305.087 eV | 2.57% | Download CIF |
| MACE-OFF | P21 (4) | 8.186 | 7.819 | 9.377 | 90.00 | 95.20 | 90.00 | -60418.411 kJ/mol | 4.06% | Download CIF |
| UMA | P21 (4) | 8.791 | 8.705 | 9.473 | 90.00 | 101.43 | 90.00 | -453.514 eV | 0.50% | Download CIF |
| GAFF+MACE | P21 (4) | 8.618 | 8.549 | 9.150 | 90.00 | 103.40 | 90.00 | -454.758 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.746 | 8.620 | 9.237 | 90.00 | 105.23 | 90.00 | -60943.223 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA Best | P21 (4) | 8.883 | 8.775 | 9.366 | 90.00 | 104.08 | 90.00 | -453.493 eV | 0.41% | 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.