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) | 15.505 | 7.112 | 16.959 | 90.00 | 101.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.481 | 7.113 | 16.933 | 90.00 | 101.76 | 90.00 | -1227.041 eV | 0.06% | Download CIF |
| MACE-OFF | P21/c (14) | 14.962 | 7.171 | 16.650 | 90.00 | 99.97 | 90.00 | -141235.802 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 15.514 | 7.117 | 16.963 | 90.00 | 101.86 | 90.00 | -1222.005 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.317 | 7.267 | 16.533 | 90.00 | 99.16 | 90.00 | -1227.045 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.420 | 7.261 | 16.747 | 90.00 | 99.59 | 90.00 | -141235.925 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.513 | 7.171 | 16.736 | 90.00 | 100.34 | 90.00 | -1222.006 eV | 0.51% | 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.