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) | 7.175 | 16.404 | 19.811 | 90.00 | 108.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.375 | 16.178 | 19.405 | 90.00 | 108.36 | 90.00 | -1578.007 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 7.137 | 16.073 | 19.735 | 90.00 | 108.23 | 90.00 | -162448.786 kJ/mol | 0.50% | Download CIF |
| UMA | P21/c (14) | 7.251 | 16.517 | 19.976 | 90.00 | 108.02 | 90.00 | -1570.904 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.394 | 16.179 | 19.374 | 90.00 | 108.73 | 90.00 | -1577.985 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.096 | 16.087 | 19.414 | 90.00 | 108.45 | 90.00 | -162448.835 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.193 | 16.483 | 19.779 | 90.00 | 108.27 | 90.00 | -1570.916 eV | 0.16% | 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.