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) | 5.681 | 5.459 | 12.298 | 90.00 | 115.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.584 | 5.498 | 12.788 | 90.00 | 112.98 | 90.00 | -216.893 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 5.789 | 5.674 | 10.918 | 90.00 | 117.19 | 90.00 | -34924.246 kJ/mol | 3.02% | Download CIF |
| UMA Best | P21/c (14) | 5.688 | 5.466 | 12.311 | 90.00 | 115.14 | 90.00 | -215.834 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.563 | 5.380 | 12.799 | 90.00 | 113.48 | 90.00 | -216.875 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.764 | 5.693 | 10.892 | 90.00 | 116.77 | 90.00 | -34924.245 kJ/mol | 3.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.414 | 5.615 | 11.860 | 90.00 | 111.75 | 90.00 | -215.849 eV | 2.18% | 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.