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) | 8.610 | 6.402 | 12.786 | 90.00 | 128.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.352 | 6.544 | 12.470 | 90.00 | 127.43 | 90.00 | -371.887 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 8.407 | 6.491 | 12.268 | 90.00 | 130.54 | 90.00 | -61140.821 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 8.626 | 6.512 | 12.745 | 90.00 | 127.63 | 90.00 | -371.852 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.232 | 7.639 | 12.410 | 90.00 | 131.27 | 90.00 | -371.316 eV | 4.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.410 | 6.661 | 12.072 | 90.00 | 131.35 | 90.00 | -61140.812 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.646 | 6.973 | 12.428 | 90.00 | 129.17 | 90.00 | -371.824 eV | 2.10% | 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.