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) | 14.949 | 11.723 | 23.034 | 90.00 | 127.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.218 | 11.782 | 21.463 | 90.00 | 125.49 | 90.00 | -2026.922 eV | 2.24% | Download CIF |
| MACE-OFF | P21/c (14) | 14.709 | 11.335 | 22.452 | 90.00 | 127.88 | 90.00 | -268665.894 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 14.941 | 11.716 | 23.012 | 90.00 | 127.70 | 90.00 | -2019.935 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.004 | 11.161 | 21.541 | 90.00 | 121.15 | 90.00 | -2029.189 eV | 4.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.842 | 11.278 | 22.598 | 90.00 | 128.52 | 90.00 | -268665.904 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.065 | 11.545 | 22.985 | 90.00 | 128.50 | 90.00 | -2019.774 eV | 0.49% | 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.