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) | 6.766 | 10.469 | 23.631 | 90.00 | 91.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.592 | 10.268 | 22.706 | 90.00 | 92.14 | 90.00 | -1137.613 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 6.708 | 10.127 | 23.299 | 90.00 | 92.05 | 90.00 | -134683.663 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 6.769 | 10.472 | 23.640 | 90.00 | 91.57 | 90.00 | -1133.380 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.653 | 9.951 | 23.029 | 90.00 | 90.69 | 90.00 | -1137.634 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.873 | 9.904 | 23.127 | 90.00 | 90.76 | 90.00 | -134683.635 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.914 | 10.155 | 23.350 | 90.00 | 91.24 | 90.00 | -1133.191 eV | 1.09% | 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.