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 (4) | 11.158 | 6.205 | 17.347 | 90.00 | 101.49 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 11.158 | 6.205 | 17.347 | 90.00 | 101.49 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21 (4) | 10.986 | 5.990 | 16.853 | 90.00 | 101.56 | 90.00 | -75402.196 kJ/mol | 1.31% | Download CIF |
| UMA | P21 (4) | 11.097 | 6.172 | 17.285 | 90.00 | 101.73 | 90.00 | -814.436 eV | 0.26% | Download CIF |
| GAFF+MACE | P21 (4) | 11.158 | 6.205 | 17.347 | 90.00 | 101.49 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.981 | 6.056 | 16.731 | 90.00 | 101.55 | 90.00 | -75402.175 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21 (4) | 11.096 | 6.163 | 17.154 | 90.00 | 102.50 | 90.00 | -814.435 eV | 0.48% | 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.