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) | 7.719 | 8.425 | 22.578 | 90.00 | 98.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.668 | 8.162 | 22.656 | 90.00 | 97.89 | 90.00 | -1051.809 eV | 0.74% | Download CIF |
| MACE-OFF | P21 (4) | 7.538 | 8.128 | 22.328 | 90.00 | 99.31 | 90.00 | -99600.114 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21 (4) | 7.722 | 8.426 | 22.594 | 90.00 | 98.48 | 90.00 | -1047.527 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.660 | 8.148 | 22.691 | 90.00 | 97.68 | 90.00 | -1051.797 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.556 | 8.123 | 22.440 | 90.00 | 99.17 | 90.00 | -99600.096 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21 (4) | 7.758 | 8.294 | 22.724 | 90.00 | 98.17 | 90.00 | -1047.493 eV | 0.48% | 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.