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) | 6.526 | 11.633 | 19.352 | 90.00 | 99.36 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.234 | 11.179 | 18.922 | 90.00 | 98.57 | 90.00 | -954.471 eV | 1.84% | Download CIF |
| MACE-OFF | P21 (4) | 6.474 | 11.388 | 18.899 | 90.00 | 98.77 | 90.00 | -101251.430 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21 (4) | 6.528 | 11.636 | 19.358 | 90.00 | 99.36 | 90.00 | -951.748 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.189 | 11.432 | 18.727 | 90.00 | 96.90 | 90.00 | -954.383 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.263 | 11.615 | 18.819 | 90.00 | 96.01 | 90.00 | -101251.396 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21 (4) | 6.297 | 11.883 | 18.942 | 90.00 | 96.12 | 90.00 | -951.633 eV | 1.60% | 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.