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) | 8.352 | 17.892 | 10.966 | 90.00 | 100.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.120 | 18.041 | 10.635 | 90.00 | 101.52 | 90.00 | -1033.089 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 8.045 | 17.667 | 10.446 | 90.00 | 99.91 | 90.00 | -118602.188 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 8.274 | 17.959 | 10.639 | 90.00 | 99.74 | 90.00 | -1029.380 eV | 0.79% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.254 | 18.070 | 10.452 | 90.00 | 101.67 | 90.00 | -1033.086 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.101 | 17.705 | 10.282 | 90.00 | 99.37 | 90.00 | -118602.188 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.356 | 18.056 | 10.402 | 90.00 | 99.04 | 90.00 | -1029.261 eV | 1.16% | 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.