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) | 12.506 | 18.484 | 10.103 | 90.00 | 92.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.708 | 17.842 | 9.999 | 90.00 | 92.23 | 90.00 | -1551.440 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 12.111 | 18.027 | 9.892 | 90.00 | 92.30 | 90.00 | -170285.593 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 12.464 | 18.349 | 10.040 | 90.00 | 91.86 | 90.00 | -1546.733 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.715 | 17.423 | 10.469 | 90.00 | 93.45 | 90.00 | -1550.703 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.157 | 17.468 | 10.527 | 90.00 | 93.26 | 90.00 | -170284.448 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.479 | 17.564 | 10.627 | 90.00 | 93.66 | 90.00 | -1545.488 eV | 1.86% | 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.