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) | 9.643 | 5.865 | 24.688 | 90.00 | 95.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.630 | 5.865 | 24.604 | 90.00 | 95.90 | 90.00 | -952.864 eV | 0.10% | Download CIF |
| MACE-OFF | P21/c (14) | 9.351 | 5.737 | 24.052 | 90.00 | 94.02 | 90.00 | -106102.783 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 9.646 | 5.867 | 24.694 | 90.00 | 95.67 | 90.00 | -949.658 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.757 | 5.890 | 24.014 | 90.00 | 97.39 | 90.00 | -952.839 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.440 | 5.731 | 23.729 | 90.00 | 95.82 | 90.00 | -106102.831 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.713 | 5.817 | 24.354 | 90.00 | 96.11 | 90.00 | -949.616 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.