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) | 4.904 | 15.941 | 12.530 | 90.00 | 103.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.882 | 14.853 | 11.984 | 90.00 | 105.30 | 90.00 | -603.284 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 4.790 | 15.428 | 12.363 | 90.00 | 105.70 | 90.00 | -74538.513 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 4.903 | 15.932 | 12.539 | 90.00 | 103.89 | 90.00 | -601.153 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.900 | 15.787 | 12.167 | 90.00 | 100.53 | 90.00 | -602.965 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.855 | 15.813 | 12.391 | 90.00 | 103.81 | 90.00 | -74538.111 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.935 | 16.111 | 12.573 | 90.00 | 100.90 | 90.00 | -601.054 eV | 0.62% | 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.