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) | 16.083 | 6.812 | 7.048 | 90.00 | 95.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.299 | 6.857 | 7.195 | 90.00 | 92.91 | 90.00 | -517.126 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 16.245 | 6.851 | 7.023 | 90.00 | 96.04 | 90.00 | -79612.346 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21/c (14) | 16.099 | 6.836 | 7.109 | 90.00 | 94.96 | 90.00 | -519.292 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.705 | 6.451 | 7.861 | 90.00 | 93.54 | 90.00 | -516.990 eV | 3.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.608 | 6.790 | 7.079 | 90.00 | 97.78 | 90.00 | -79611.493 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.049 | 6.832 | 7.260 | 90.00 | 94.86 | 90.00 | -518.776 eV | 1.59% | 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.