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/c (14) | 3.917 | 20.562 | 11.753 | 90.00 | 93.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.933 | 20.365 | 11.797 | 90.00 | 92.23 | 90.00 | -635.289 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 3.884 | 19.739 | 11.450 | 90.00 | 95.38 | 90.00 | -72344.883 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 3.913 | 20.523 | 11.712 | 90.00 | 93.83 | 90.00 | -633.726 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.049 | 21.356 | 10.878 | 90.00 | 90.40 | 90.00 | -635.389 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.205 | 21.530 | 10.218 | 90.00 | 94.62 | 90.00 | -72344.807 kJ/mol | 4.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.234 | 21.765 | 10.415 | 90.00 | 96.28 | 90.00 | -633.635 eV | 4.44% | 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.