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) | 11.322 | 9.173 | 12.755 | 90.00 | 104.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.765 | 9.014 | 12.112 | 90.00 | 105.14 | 90.00 | -802.279 eV | 2.00% | Download CIF |
| MACE-OFF | P21/c (14) | 11.039 | 8.962 | 12.181 | 90.00 | 102.38 | 90.00 | -99462.565 kJ/mol | 1.76% | Download CIF |
| UMA | P21/c (14) | 11.271 | 9.005 | 12.617 | 90.00 | 104.48 | 90.00 | -799.201 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.772 | 8.994 | 12.124 | 90.00 | 105.40 | 90.00 | -802.279 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.018 | 8.909 | 12.200 | 90.00 | 103.04 | 90.00 | -99462.563 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.261 | 9.116 | 12.742 | 90.00 | 105.36 | 90.00 | -799.003 eV | 0.28% | 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.