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) | 11.725 | 9.853 | 16.386 | 90.00 | 109.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.244 | 10.126 | 15.538 | 90.00 | 111.01 | 90.00 | -1140.897 eV | 2.17% | Download CIF |
| MACE-OFF | P21/c (14) | 11.499 | 9.714 | 16.205 | 90.00 | 109.05 | 90.00 | -156831.379 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 11.730 | 9.854 | 16.397 | 90.00 | 109.26 | 90.00 | -1135.191 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.678 | 9.102 | 16.305 | 90.00 | 110.27 | 90.00 | -1140.145 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.281 | 9.621 | 16.262 | 90.00 | 108.25 | 90.00 | -156831.343 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.562 | 9.856 | 16.629 | 90.00 | 107.55 | 90.00 | -1134.816 eV | 0.64% | 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.