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) | 10.351 | 23.940 | 10.059 | 90.00 | 95.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.155 | 23.613 | 10.035 | 90.00 | 95.22 | 90.00 | -1608.530 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 9.973 | 23.534 | 9.772 | 90.00 | 94.26 | 90.00 | -154695.117 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 10.267 | 23.996 | 9.931 | 90.00 | 94.31 | 90.00 | -1603.320 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.072 | 24.150 | 9.874 | 90.00 | 94.44 | 90.00 | -1608.257 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.002 | 24.138 | 9.735 | 90.00 | 93.37 | 90.00 | -154694.987 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.119 | 24.179 | 9.857 | 90.00 | 93.72 | 90.00 | -1603.308 eV | 0.99% | 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.