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) | 16.815 | 8.602 | 13.340 | 90.00 | 95.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.585 | 8.444 | 13.256 | 90.00 | 96.38 | 90.00 | -1253.474 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 16.464 | 8.358 | 12.940 | 90.00 | 96.05 | 90.00 | -139041.464 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 16.823 | 8.604 | 13.346 | 90.00 | 95.65 | 90.00 | -1251.362 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.440 | 9.297 | 13.036 | 90.00 | 101.46 | 90.00 | -1253.532 eV | 3.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.784 | 9.049 | 12.411 | 90.00 | 100.62 | 90.00 | -139041.468 kJ/mol | 3.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.278 | 9.145 | 12.810 | 90.00 | 99.76 | 90.00 | -1251.313 eV | 2.63% | 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.