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) | 12.406 | 19.677 | 10.599 | 90.00 | 109.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.266 | 19.403 | 10.514 | 90.00 | 109.81 | 90.00 | -1608.714 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 12.084 | 19.394 | 10.389 | 90.00 | 109.23 | 90.00 | -174837.307 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 12.408 | 19.682 | 10.601 | 90.00 | 109.92 | 90.00 | -1601.082 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.334 | 19.642 | 10.165 | 90.00 | 109.24 | 90.00 | -1608.470 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.510 | 19.866 | 10.154 | 90.00 | 112.44 | 90.00 | -174836.742 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.651 | 20.060 | 10.387 | 90.00 | 112.73 | 90.00 | -1600.500 eV | 1.25% | 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.