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) | 5.763 | 23.309 | 11.954 | 90.00 | 103.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.695 | 22.602 | 11.994 | 90.00 | 101.22 | 90.00 | -1088.816 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 5.617 | 23.106 | 11.698 | 90.00 | 102.61 | 90.00 | -136435.445 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 5.787 | 23.406 | 12.043 | 90.00 | 103.98 | 90.00 | -1084.646 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.728 | 22.776 | 11.868 | 90.00 | 101.29 | 90.00 | -1088.858 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.614 | 23.338 | 11.562 | 90.00 | 101.90 | 90.00 | -136435.436 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.753 | 23.624 | 12.022 | 90.00 | 103.29 | 90.00 | -1084.625 eV | 0.41% | 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.