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) | 14.293 | 6.547 | 21.145 | 90.00 | 129.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.472 | 6.638 | 20.754 | 90.00 | 133.26 | 90.00 | -1011.815 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 14.147 | 6.477 | 20.935 | 90.00 | 129.98 | 90.00 | -128414.568 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 14.328 | 6.528 | 21.110 | 90.00 | 129.50 | 90.00 | -1009.453 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.116 | 6.694 | 20.425 | 90.00 | 130.92 | 90.00 | -1011.828 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.035 | 6.495 | 20.871 | 90.00 | 129.24 | 90.00 | -128414.690 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.183 | 6.610 | 20.922 | 90.00 | 128.97 | 90.00 | -1009.375 eV | 0.47% | 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.