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 | Pbca (61) | 6.992 | 18.022 | 22.501 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.217 | 16.562 | 22.631 | 90.00 | 90.00 | 90.00 | -2040.243 eV | 1.98% | Download CIF |
| MACE-OFF | Pbca (61) | 7.012 | 17.895 | 22.361 | 90.00 | 90.00 | 90.00 | -252196.387 kJ/mol | 0.27% | Download CIF |
| UMA Best | Pbca (61) | 7.066 | 18.028 | 22.452 | 90.00 | 90.00 | 90.00 | -2033.111 eV | 0.22% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.215 | 16.556 | 22.642 | 90.00 | 90.00 | 90.00 | -2040.242 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.018 | 17.832 | 22.201 | 90.00 | 90.00 | 90.00 | -252196.450 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.009 | 18.185 | 22.435 | 90.00 | 90.00 | 90.00 | -2033.101 eV | 0.24% | 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.