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) | 10.522 | 10.969 | 12.992 | 90.00 | 93.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.649 | 10.765 | 12.698 | 90.00 | 92.08 | 90.00 | -1053.341 eV | 2.19% | Download CIF |
| MACE-OFF | P21/c (14) | 10.500 | 10.950 | 12.515 | 90.00 | 93.57 | 90.00 | -121515.158 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 10.524 | 10.973 | 12.995 | 90.00 | 93.40 | 90.00 | -1049.768 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.636 | 10.829 | 12.705 | 90.00 | 92.75 | 90.00 | -1053.309 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.137 | 11.026 | 12.724 | 90.00 | 93.33 | 90.00 | -121515.119 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.545 | 12.387 | 12.696 | 90.00 | 94.89 | 90.00 | -1049.438 eV | 4.22% | 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.