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) | 14.767 | 7.571 | 23.170 | 90.00 | 114.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.472 | 7.331 | 23.073 | 90.00 | 112.72 | 90.00 | -1563.937 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 14.433 | 7.140 | 22.709 | 90.00 | 113.00 | 90.00 | -180648.993 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21/c (14) | 14.780 | 7.399 | 23.174 | 90.00 | 114.18 | 90.00 | -1558.166 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.424 | 7.271 | 23.527 | 90.00 | 112.09 | 90.00 | -1564.088 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.384 | 7.124 | 22.794 | 90.00 | 112.81 | 90.00 | -180648.960 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.624 | 7.424 | 23.151 | 90.00 | 112.98 | 90.00 | -1557.833 eV | 0.62% | 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.