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) | 5.404 | 5.141 | 24.689 | 90.00 | 96.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.423 | 5.186 | 24.447 | 90.00 | 95.86 | 90.00 | -464.692 eV | 0.46% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.402 | 5.126 | 24.685 | 90.00 | 97.48 | 90.00 | -68115.452 kJ/mol | 0.11% | Download CIF |
| UMA | P21/c (14) | 5.372 | 5.132 | 24.614 | 90.00 | 96.92 | 90.00 | -463.067 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.409 | 5.377 | 23.731 | 90.00 | 95.78 | 90.00 | -464.705 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.341 | 5.188 | 24.660 | 90.00 | 99.70 | 90.00 | -68115.464 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.266 | 5.492 | 23.600 | 90.00 | 99.34 | 90.00 | -463.045 eV | 2.53% | 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.