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) | 9.986 | 10.756 | 15.973 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.260 | 10.773 | 15.052 | 90.00 | 90.00 | 90.00 | -1198.559 eV | 1.45% | Download CIF |
| MACE-OFF | Pbca (61) | 10.054 | 10.942 | 15.330 | 90.00 | 90.00 | 90.00 | -188515.665 kJ/mol | 1.07% | Download CIF |
| UMA Best | Pbca (61) | 9.966 | 11.006 | 16.066 | 90.00 | 90.00 | 90.00 | -1194.737 eV | 0.52% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.269 | 10.732 | 15.083 | 90.00 | 90.00 | 90.00 | -1198.556 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.056 | 10.290 | 16.383 | 90.00 | 90.00 | 90.00 | -188515.644 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.967 | 11.242 | 15.778 | 90.00 | 90.00 | 90.00 | -1194.690 eV | 0.99% | 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.