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) | 5.415 | 9.549 | 21.184 | 90.00 | 96.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.188 | 9.181 | 21.054 | 90.00 | 94.64 | 90.00 | -749.913 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 5.298 | 9.276 | 20.633 | 90.00 | 97.42 | 90.00 | -87091.089 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 5.415 | 9.549 | 21.186 | 90.00 | 96.79 | 90.00 | -747.696 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.198 | 9.093 | 21.045 | 90.00 | 95.11 | 90.00 | -749.891 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.380 | 9.170 | 20.476 | 90.00 | 98.51 | 90.00 | -87091.090 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.427 | 9.441 | 20.886 | 90.00 | 97.95 | 90.00 | -747.710 eV | 0.57% | 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.