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 (4) | 11.758 | 5.715 | 17.379 | 90.00 | 109.65 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.523 | 5.671 | 17.127 | 90.00 | 109.56 | 90.00 | -711.810 eV | 0.71% | Download CIF |
| MACE-OFF | P21 (4) | 11.615 | 5.612 | 17.142 | 90.00 | 109.64 | 90.00 | -94403.728 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21 (4) | 11.768 | 5.719 | 17.390 | 90.00 | 109.66 | 90.00 | -709.897 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 11.438 | 5.588 | 17.031 | 90.00 | 105.49 | 90.00 | -711.655 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.575 | 5.509 | 17.075 | 90.00 | 106.68 | 90.00 | -94403.618 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21 (4) | 11.720 | 5.623 | 17.449 | 90.00 | 106.77 | 90.00 | -709.690 eV | 0.66% | 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.