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) | 15.089 | 19.114 | 16.965 | 90.00 | 112.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.665 | 18.726 | 17.014 | 90.00 | 111.02 | 90.00 | -2958.063 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 14.714 | 18.136 | 16.368 | 90.00 | 105.51 | 90.00 | -313269.005 kJ/mol | 2.46% | Download CIF |
| UMA | P21/c (14) | 14.766 | 18.890 | 17.373 | 90.00 | 110.78 | 90.00 | -2944.617 eV | 1.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.536 | 18.908 | 16.996 | 90.00 | 111.02 | 90.00 | -2958.261 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.691 | 18.906 | 16.806 | 90.00 | 111.14 | 90.00 | -316420.997 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 14.929 | 19.076 | 17.098 | 90.00 | 111.71 | 90.00 | -2944.363 eV | 0.38% | 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.