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) | 5.928 | 13.692 | 16.060 | 90.00 | 96.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.894 | 13.556 | 15.440 | 90.00 | 95.42 | 90.00 | -884.087 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 5.650 | 10.270 | 18.562 | 90.00 | 91.20 | 90.00 | -110087.805 kJ/mol | 8.05% | Download CIF |
| UMA Best | P21/c (14) | 5.941 | 13.660 | 15.906 | 90.00 | 96.42 | 90.00 | -882.531 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.900 | 13.555 | 15.429 | 90.00 | 95.51 | 90.00 | -884.090 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.848 | 13.688 | 15.666 | 90.00 | 96.53 | 90.00 | -110949.961 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.955 | 13.699 | 15.703 | 90.00 | 96.72 | 90.00 | -882.505 eV | 0.46% | 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.