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) | 15.505 | 7.442 | 10.032 | 90.00 | 105.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.828 | 7.032 | 10.383 | 90.00 | 110.32 | 90.00 | -751.936 eV | 2.68% | Download CIF |
| MACE-OFF | P21/c (14) | 15.074 | 7.294 | 9.907 | 90.00 | 109.08 | 90.00 | -89415.742 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 15.516 | 7.440 | 10.024 | 90.00 | 105.37 | 90.00 | -747.518 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.813 | 7.031 | 10.384 | 90.00 | 110.27 | 90.00 | -751.936 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.074 | 7.089 | 9.130 | 90.00 | 97.97 | 90.00 | -89415.683 kJ/mol | 3.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.171 | 7.289 | 9.464 | 90.00 | 99.04 | 90.00 | -747.538 eV | 2.59% | 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.