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) | 15.439 | 7.047 | 14.136 | 90.00 | 90.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.602 | 6.736 | 13.717 | 90.00 | 98.86 | 90.00 | -1021.090 eV | 2.19% | Download CIF |
| MACE-OFF | P21/c (14) | 15.064 | 6.858 | 13.560 | 90.00 | 91.85 | 90.00 | -122641.726 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 15.448 | 7.051 | 14.139 | 90.00 | 90.39 | 90.00 | -1016.138 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.602 | 6.733 | 13.716 | 90.00 | 98.87 | 90.00 | -1021.090 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.263 | 6.758 | 13.577 | 90.00 | 91.86 | 90.00 | -122641.622 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.473 | 6.906 | 14.024 | 90.00 | 91.71 | 90.00 | -1016.049 eV | 0.62% | 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.