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) | 12.185 | 7.101 | 13.398 | 90.00 | 95.02 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.925 | 6.973 | 13.324 | 90.00 | 93.61 | 90.00 | -763.526 eV | 0.88% | Download CIF |
| MACE-OFF | P21 (4) | 11.649 | 6.908 | 13.285 | 90.00 | 94.20 | 90.00 | -93213.130 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21 (4) | 12.146 | 7.049 | 13.400 | 90.00 | 95.15 | 90.00 | -760.076 eV | 0.19% | Download CIF |
| GAFF+MACE | P21 (4) | 11.717 | 6.944 | 13.362 | 90.00 | 92.83 | 90.00 | -763.524 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.681 | 6.922 | 13.319 | 90.00 | 94.12 | 90.00 | -93213.101 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21 (4) | 11.864 | 7.067 | 13.426 | 90.00 | 94.23 | 90.00 | -760.084 eV | 0.63% | 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.