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) | 9.075 | 25.474 | 7.605 | 90.00 | 94.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.977 | 24.810 | 7.387 | 90.00 | 94.06 | 90.00 | -1201.011 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 8.844 | 24.934 | 7.440 | 90.00 | 94.07 | 90.00 | -119233.520 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 9.013 | 25.324 | 7.555 | 90.00 | 94.75 | 90.00 | -1194.001 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.902 | 24.670 | 7.457 | 90.00 | 93.75 | 90.00 | -1201.008 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.680 | 25.091 | 7.526 | 90.00 | 94.36 | 90.00 | -119233.489 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.707 | 25.425 | 7.722 | 90.00 | 94.43 | 90.00 | -1193.876 eV | 0.98% | 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.