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) | 10.274 | 9.717 | 10.136 | 90.00 | 109.28 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.274 | 9.717 | 10.136 | 90.00 | 109.28 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.240 | 9.097 | 10.185 | 90.00 | 108.27 | 90.00 | -78249.917 kJ/mol | 1.29% | Download CIF |
| UMA | P21/c (14) | 10.278 | 9.718 | 10.129 | 90.00 | 109.36 | 90.00 | -655.733 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.274 | 9.717 | 10.136 | 90.00 | 109.28 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.347 | 9.995 | 10.211 | 90.00 | 108.80 | 90.00 | -78249.038 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.278 | 10.373 | 10.345 | 90.00 | 109.29 | 90.00 | -655.217 eV | 3.09% | 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.