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) | 6.331 | 20.067 | 9.817 | 90.00 | 106.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.447 | 20.775 | 9.088 | 90.00 | 107.21 | 90.00 | -828.952 eV | 2.18% | Download CIF |
| MACE-OFF | P21/c (14) | 6.804 | 19.456 | 9.187 | 90.00 | 109.92 | 90.00 | -95397.607 kJ/mol | 3.12% | Download CIF |
| UMA Best | P21/c (14) | 6.352 | 20.126 | 9.832 | 90.00 | 106.68 | 90.00 | -825.345 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.425 | 21.413 | 8.843 | 90.00 | 106.51 | 90.00 | -829.005 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.828 | 19.529 | 9.145 | 90.00 | 110.04 | 90.00 | -95397.613 kJ/mol | 3.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.480 | 21.777 | 8.956 | 90.00 | 105.98 | 90.00 | -825.120 eV | 3.34% | 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.