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) | 6.770 | 4.770 | 29.805 | 90.00 | 97.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.892 | 4.714 | 29.053 | 90.00 | 95.83 | 90.00 | -661.280 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 6.748 | 4.720 | 28.685 | 90.00 | 99.70 | 90.00 | -84500.736 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 6.773 | 4.756 | 29.737 | 90.00 | 97.74 | 90.00 | -657.305 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.009 | 4.611 | 29.031 | 90.00 | 94.86 | 90.00 | -661.302 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.841 | 4.775 | 28.081 | 90.00 | 101.26 | 90.00 | -84500.732 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.927 | 4.782 | 28.885 | 90.00 | 99.46 | 90.00 | -657.315 eV | 1.14% | 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.