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) | 12.123 | 6.710 | 20.635 | 90.00 | 117.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.346 | 6.686 | 19.682 | 90.00 | 121.15 | 90.00 | -946.846 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 11.855 | 6.640 | 20.248 | 90.00 | 117.06 | 90.00 | -114339.008 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 12.124 | 6.713 | 20.431 | 90.00 | 117.17 | 90.00 | -944.571 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.052 | 6.645 | 19.830 | 90.00 | 120.60 | 90.00 | -946.762 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.666 | 6.619 | 20.220 | 90.00 | 117.58 | 90.00 | -114339.053 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.064 | 6.685 | 20.431 | 90.00 | 117.43 | 90.00 | -944.573 eV | 0.31% | 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.