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) | 6.830 | 9.449 | 7.119 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.666 | 9.403 | 7.052 | 90.00 | 90.86 | 90.00 | -322.668 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 6.694 | 9.340 | 6.547 | 90.00 | 90.12 | 90.00 | -50675.570 kJ/mol | 1.87% | Download CIF |
| UMA Best | P21/c (14) | 6.815 | 9.411 | 7.117 | 90.00 | 90.15 | 90.00 | -321.651 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.818 | 9.304 | 6.908 | 90.00 | 96.99 | 90.00 | -322.252 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.733 | 7.480 | 8.256 | 90.00 | 109.90 | 90.00 | -50673.865 kJ/mol | 10.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.628 | 9.422 | 7.656 | 90.00 | 91.09 | 90.00 | -321.488 eV | 1.90% | 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.