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) | 3.754 | 15.696 | 23.149 | 90.00 | 93.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.661 | 15.116 | 23.266 | 90.00 | 93.05 | 90.00 | -891.986 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 3.629 | 15.680 | 22.832 | 90.00 | 91.66 | 90.00 | -117672.852 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 3.758 | 15.705 | 23.165 | 90.00 | 93.51 | 90.00 | -887.673 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.648 | 15.016 | 23.383 | 90.00 | 92.04 | 90.00 | -891.998 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.630 | 16.033 | 22.460 | 90.00 | 90.90 | 90.00 | -117672.837 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.785 | 15.834 | 22.974 | 90.00 | 92.31 | 90.00 | -887.669 eV | 0.52% | 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.