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) | 7.329 | 14.912 | 13.852 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.272 | 13.276 | 13.593 | 90.00 | 90.00 | 90.00 | -1017.735 eV | 2.27% | Download CIF |
| MACE-OFF | Pbca (61) | 7.242 | 14.167 | 13.679 | 90.00 | 90.00 | 90.00 | -132143.884 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pbca (61) | 7.333 | 14.626 | 13.831 | 90.00 | 90.00 | 90.00 | -1012.398 eV | 0.36% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.268 | 13.278 | 13.598 | 90.00 | 90.00 | 90.00 | -1017.734 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.194 | 14.105 | 13.812 | 90.00 | 90.00 | 90.00 | -132143.748 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.322 | 14.492 | 13.995 | 90.00 | 90.00 | 90.00 | -1012.358 eV | 0.66% | 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.