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) | 12.723 | 11.805 | 8.145 | 90.00 | 96.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.288 | 8.978 | 10.066 | 90.00 | 108.16 | 90.00 | -762.801 eV | 9.77% | Download CIF |
| MACE-OFF | P21/c (14) | 12.807 | 11.795 | 7.894 | 90.00 | 99.08 | 90.00 | -142539.859 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 12.824 | 11.902 | 8.235 | 90.00 | 96.49 | 90.00 | -757.772 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.210 | 9.683 | 9.334 | 90.00 | 105.91 | 90.00 | -762.281 eV | 6.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.648 | 12.126 | 7.748 | 90.00 | 98.29 | 90.00 | -142539.758 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.974 | 12.176 | 7.995 | 90.00 | 98.32 | 90.00 | -757.720 eV | 1.36% | 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.