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) | 11.746 | 15.223 | 12.689 | 90.00 | 96.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.337 | 14.797 | 12.255 | 90.00 | 98.23 | 90.00 | -1473.039 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 11.653 | 14.720 | 12.383 | 90.00 | 97.32 | 90.00 | -154366.796 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 11.748 | 15.224 | 12.690 | 90.00 | 96.76 | 90.00 | -1466.334 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.494 | 14.802 | 12.062 | 90.00 | 100.37 | 90.00 | -1473.112 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.548 | 14.815 | 12.446 | 90.00 | 96.23 | 90.00 | -154366.677 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.603 | 15.108 | 12.848 | 90.00 | 95.72 | 90.00 | -1466.259 eV | 0.63% | 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.