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) | 8.806 | 12.997 | 5.037 | 90.00 | 95.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.790 | 12.527 | 5.668 | 90.00 | 97.01 | 90.00 | -369.573 eV | 2.85% | Download CIF |
| MACE-OFF | P21/c (14) | 8.607 | 12.856 | 5.014 | 90.00 | 97.15 | 90.00 | -61135.722 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 8.813 | 13.076 | 5.065 | 90.00 | 95.61 | 90.00 | -367.473 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.606 | 14.897 | 6.016 | 90.00 | 95.84 | 90.00 | -369.977 eV | 9.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.648 | 14.887 | 5.960 | 90.00 | 97.75 | 90.00 | -61135.668 kJ/mol | 9.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.952 | 14.464 | 6.092 | 90.00 | 96.87 | 90.00 | -367.405 eV | 8.99% | 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.