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) | 11.912 | 8.556 | 16.552 | 90.00 | 107.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.717 | 7.807 | 15.243 | 90.00 | 102.81 | 90.00 | -1115.762 eV | 4.31% | Download CIF |
| MACE-OFF | P21/c (14) | 11.999 | 8.272 | 16.107 | 90.00 | 106.94 | 90.00 | -134278.177 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 11.933 | 8.571 | 16.581 | 90.00 | 107.15 | 90.00 | -1112.444 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.893 | 8.602 | 15.454 | 90.00 | 107.79 | 90.00 | -1114.986 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.313 | 8.309 | 15.542 | 90.00 | 105.45 | 90.00 | -134277.769 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.164 | 8.783 | 15.958 | 90.00 | 106.21 | 90.00 | -1112.120 eV | 1.48% | 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.