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) | 13.994 | 6.168 | 17.616 | 90.00 | 127.63 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.868 | 6.081 | 17.663 | 90.00 | 127.88 | 90.00 | -777.435 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 13.040 | 5.905 | 18.309 | 90.00 | 127.14 | 90.00 | -81302.928 kJ/mol | 2.55% | Download CIF |
| UMA | P21/c (14) | 13.743 | 6.207 | 18.364 | 90.00 | 128.03 | 90.00 | -775.664 eV | 1.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.097 | 6.694 | 17.380 | 90.00 | 124.42 | 90.00 | -776.038 eV | 3.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.763 | 6.640 | 17.342 | 90.00 | 124.31 | 90.00 | -81302.407 kJ/mol | 3.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.963 | 6.814 | 17.620 | 90.00 | 123.94 | 90.00 | -775.621 eV | 3.32% | 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.