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) | 15.941 | 5.809 | 17.953 | 90.00 | 119.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.523 | 5.737 | 17.206 | 90.00 | 116.76 | 90.00 | -930.199 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 15.449 | 5.665 | 17.236 | 90.00 | 118.13 | 90.00 | -103829.650 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 15.819 | 5.751 | 17.745 | 90.00 | 118.87 | 90.00 | -926.051 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.685 | 6.234 | 14.400 | 90.00 | 113.31 | 90.00 | -930.200 eV | 5.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.664 | 6.413 | 14.727 | 90.00 | 112.67 | 90.00 | -103829.038 kJ/mol | 5.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.293 | 6.201 | 15.233 | 90.00 | 111.80 | 90.00 | -925.503 eV | 4.72% | 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.