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 (4) | 4.940 | 8.688 | 12.599 | 90.00 | 90.38 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.539 | 9.353 | 12.461 | 90.00 | 92.68 | 90.00 | -364.271 eV | 3.02% | Download CIF |
| MACE-OFF | P21 (4) | 4.439 | 8.731 | 12.793 | 90.00 | 90.79 | 90.00 | -42411.830 kJ/mol | 2.07% | Download CIF |
| UMA Best | P21 (4) | 4.942 | 8.696 | 12.611 | 90.00 | 90.42 | 90.00 | -363.819 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 4.415 | 9.059 | 12.896 | 90.00 | 90.49 | 90.00 | -364.222 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.365 | 8.647 | 13.218 | 90.00 | 90.55 | 90.00 | -42411.817 kJ/mol | 2.85% | Download CIF |
| GAFF+UMA | P21 (4) | 4.652 | 8.683 | 13.231 | 90.00 | 90.52 | 90.00 | -363.787 eV | 1.83% | 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.