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) | 8.903 | 12.303 | 15.119 | 90.00 | 94.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.919 | 11.695 | 14.882 | 90.00 | 94.04 | 90.00 | -1052.570 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 8.620 | 12.144 | 14.608 | 90.00 | 91.76 | 90.00 | -138447.562 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 8.856 | 12.226 | 14.959 | 90.00 | 93.16 | 90.00 | -1047.324 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.930 | 11.666 | 14.832 | 90.00 | 93.42 | 90.00 | -1052.576 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.535 | 12.217 | 14.632 | 90.00 | 91.15 | 90.00 | -138447.521 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.806 | 12.316 | 14.953 | 90.00 | 90.00 | 90.00 | -1047.179 eV | 0.77% | 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.