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) | 6.682 | 6.792 | 19.074 | 90.00 | 100.08 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.640 | 6.629 | 18.681 | 90.00 | 96.18 | 90.00 | -584.646 eV | 1.21% | Download CIF |
| MACE-OFF | P21 (4) | 6.491 | 6.686 | 18.811 | 90.00 | 99.76 | 90.00 | -59551.637 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21 (4) | 6.698 | 6.805 | 19.107 | 90.00 | 100.03 | 90.00 | -582.171 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 6.669 | 6.576 | 18.733 | 90.00 | 94.06 | 90.00 | -584.660 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.480 | 6.674 | 18.697 | 90.00 | 97.37 | 90.00 | -59551.648 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21 (4) | 6.857 | 6.505 | 19.274 | 90.00 | 97.89 | 90.00 | -582.098 eV | 1.52% | 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.