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) | 7.968 | 8.999 | 24.995 | 90.00 | 100.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.730 | 9.087 | 24.334 | 90.00 | 101.21 | 90.00 | -1215.073 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 7.648 | 8.940 | 24.388 | 90.00 | 99.83 | 90.00 | -151616.056 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 7.969 | 9.002 | 24.999 | 90.00 | 100.02 | 90.00 | -1210.908 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.727 | 9.097 | 24.310 | 90.00 | 101.29 | 90.00 | -1215.069 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.667 | 8.902 | 24.456 | 90.00 | 99.49 | 90.00 | -151615.996 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.975 | 9.012 | 24.916 | 90.00 | 100.29 | 90.00 | -1210.857 eV | 0.12% | 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.