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) | 11.741 | 11.427 | 15.623 | 90.00 | 117.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.225 | 11.229 | 16.015 | 90.00 | 119.11 | 90.00 | -1253.817 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 11.566 | 11.271 | 15.515 | 90.00 | 117.86 | 90.00 | -141541.173 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 11.746 | 11.432 | 15.630 | 90.00 | 117.00 | 90.00 | -1251.254 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.247 | 11.194 | 16.054 | 90.00 | 119.28 | 90.00 | -1253.803 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.540 | 11.153 | 15.803 | 90.00 | 118.22 | 90.00 | -141541.119 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.651 | 11.401 | 15.886 | 90.00 | 117.61 | 90.00 | -1251.204 eV | 0.50% | 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.