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) | 13.616 | 12.482 | 12.482 | 90.00 | 114.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.925 | 12.950 | 10.606 | 90.00 | 110.93 | 90.00 | -1248.388 eV | 3.82% | Download CIF |
| MACE-OFF | P21/c (14) | 13.372 | 12.085 | 12.230 | 90.00 | 114.76 | 90.00 | -131003.899 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 13.640 | 12.309 | 12.269 | 90.00 | 114.87 | 90.00 | -1240.778 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.226 | 12.241 | 11.305 | 90.00 | 110.16 | 90.00 | -1248.835 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.495 | 12.090 | 12.059 | 90.00 | 116.50 | 90.00 | -131003.903 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.737 | 12.301 | 12.164 | 90.00 | 115.93 | 90.00 | -1240.772 eV | 0.96% | 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.