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) | 7.831 | 30.571 | 8.071 | 90.00 | 120.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.614 | 29.111 | 8.168 | 90.00 | 120.83 | 90.00 | -1103.089 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 7.681 | 29.620 | 7.977 | 90.00 | 120.75 | 90.00 | -106753.487 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 7.833 | 30.575 | 8.075 | 90.00 | 120.27 | 90.00 | -1097.536 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.576 | 29.027 | 8.187 | 90.00 | 117.60 | 90.00 | -1103.125 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.690 | 28.891 | 8.066 | 90.00 | 118.73 | 90.00 | -106753.259 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.831 | 29.470 | 8.153 | 90.00 | 118.60 | 90.00 | -1097.296 eV | 0.92% | 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.