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) | 6.413 | 20.092 | 18.910 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.054 | 20.812 | 20.739 | 90.00 | 90.00 | 90.00 | -1365.035 eV | 3.14% | Download CIF |
| MACE-OFF Best | Pbca (61) | 6.308 | 20.084 | 18.579 | 90.00 | 90.00 | 90.00 | -341491.208 kJ/mol | 0.57% | Download CIF |
| UMA | Pbca (61) | 6.614 | 20.520 | 19.534 | 90.00 | 90.00 | 90.00 | -1363.059 eV | 1.42% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.053 | 20.799 | 20.771 | 90.00 | 90.00 | 90.00 | -1365.038 eV | 3.16% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.356 | 19.948 | 18.469 | 90.00 | 90.00 | 90.00 | -341491.165 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.613 | 20.443 | 19.512 | 90.00 | 90.00 | 90.00 | -1363.048 eV | 1.34% | 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.