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) | 9.649 | 24.369 | 13.640 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.627 | 24.239 | 13.920 | 90.00 | 90.00 | 90.00 | -2172.131 eV | 0.47% | Download CIF |
| MACE-OFF | Pbca (61) | 9.474 | 24.683 | 13.113 | 90.00 | 90.00 | 90.00 | -220467.874 kJ/mol | 1.16% | Download CIF |
| UMA Best | Pbca (61) | 9.649 | 24.361 | 13.640 | 90.00 | 90.00 | 90.00 | -2167.408 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.439 | 24.400 | 13.971 | 90.00 | 90.00 | 90.00 | -2172.329 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.020 | 25.192 | 13.267 | 90.00 | 90.00 | 90.00 | -220464.015 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.693 | 24.463 | 13.538 | 90.00 | 90.00 | 90.00 | -2167.161 eV | 0.27% | 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.