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) | 5.834 | 28.698 | 9.630 | 90.00 | 127.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.786 | 28.134 | 9.495 | 90.00 | 126.89 | 90.00 | -856.615 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 5.550 | 28.281 | 9.103 | 90.00 | 127.30 | 90.00 | -95526.529 kJ/mol | 1.99% | Download CIF |
| UMA Best | P21/c (14) | 5.746 | 28.587 | 9.504 | 90.00 | 127.19 | 90.00 | -852.540 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.447 | 27.979 | 9.605 | 90.00 | 124.40 | 90.00 | -856.692 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.453 | 28.405 | 9.174 | 90.00 | 126.08 | 90.00 | -95526.500 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.515 | 28.730 | 9.587 | 90.00 | 125.03 | 90.00 | -852.403 eV | 1.19% | 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.