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) | 6.089 | 19.142 | 15.301 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 5.251 | 19.023 | 16.765 | 90.00 | 90.00 | 90.00 | -1092.701 eV | 3.99% | Download CIF |
| MACE-OFF | Pbca (61) | 6.035 | 19.141 | 15.004 | 90.00 | 90.00 | 90.00 | -168341.989 kJ/mol | 0.47% | Download CIF |
| UMA Best | Pbca (61) | 6.115 | 19.284 | 15.335 | 90.00 | 90.00 | 90.00 | -1089.555 eV | 0.23% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.250 | 19.026 | 16.764 | 90.00 | 90.00 | 90.00 | -1092.702 eV | 3.99% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.301 | 19.424 | 15.739 | 90.00 | 90.00 | 90.00 | -168342.353 kJ/mol | 2.88% | Download CIF |
| GAFF+UMA | Pbca (61) | 5.835 | 19.622 | 16.047 | 90.00 | 90.00 | 90.00 | -1089.315 eV | 1.93% | 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.