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/c (14) | 17.280 | 10.589 | 11.979 | 90.00 | 94.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.741 | 10.216 | 11.661 | 90.00 | 93.48 | 90.00 | -1492.524 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 17.120 | 10.463 | 11.876 | 90.00 | 94.40 | 90.00 | -183203.448 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 17.349 | 10.600 | 11.994 | 90.00 | 94.52 | 90.00 | -1475.234 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.562 | 10.282 | 11.751 | 90.00 | 93.20 | 90.00 | -1491.797 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.608 | 10.305 | 12.067 | 90.00 | 93.14 | 90.00 | -183203.059 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.629 | 10.597 | 12.117 | 90.00 | 93.95 | 90.00 | -1475.056 eV | 0.59% | 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.