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) | 9.768 | 5.875 | 15.292 | 90.00 | 118.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.521 | 5.743 | 15.166 | 90.00 | 117.52 | 90.00 | -517.788 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 9.278 | 5.758 | 15.165 | 90.00 | 118.86 | 90.00 | -66081.953 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 9.707 | 5.818 | 15.248 | 90.00 | 118.22 | 90.00 | -514.970 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.452 | 5.341 | 15.886 | 90.00 | 113.81 | 90.00 | -517.890 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.081 | 6.090 | 15.038 | 90.00 | 121.21 | 90.00 | -66081.980 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.627 | 5.838 | 15.299 | 90.00 | 118.59 | 90.00 | -514.971 eV | 0.40% | 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.