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) | 5.839 | 11.350 | 11.464 | 90.00 | 92.11 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.404 | 11.010 | 11.559 | 90.00 | 90.58 | 90.00 | -483.561 eV | 2.02% | Download CIF |
| MACE-OFF | P21 (4) | 5.511 | 11.219 | 11.318 | 90.00 | 91.67 | 90.00 | -53127.497 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21 (4) | 5.787 | 11.327 | 11.387 | 90.00 | 91.79 | 90.00 | -481.884 eV | 0.32% | Download CIF |
| GAFF+MACE | P21 (4) | 5.353 | 10.614 | 11.807 | 90.00 | 90.59 | 90.00 | -483.589 eV | 3.11% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.457 | 10.777 | 11.548 | 90.00 | 90.69 | 90.00 | -53127.492 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21 (4) | 5.623 | 10.959 | 11.633 | 90.00 | 90.89 | 90.00 | -481.837 eV | 1.55% | 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.